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<div id="introdiv" style="text-align: left;">
<div id="titlediv" style="text-align: center;">
<div id="titlediv" style="text-align: center;">Difluoroamine<br />
</div>
Here are the results of the computations on HBr. &nbsp;In general the
larger
the basis set the more accurate the calculation, although some basis
sets are more well suited to certain types of calculations than others.
&nbsp;This is demonstrated by comparing the calculated bond lengths,
dipole moments, and bond angles with the literature.</div>
</div>
<table style="width: 100%;" border="0" cellpadding="0" cellspacing="0">
<tbody>
<tr>
<td>
<div style="margin: 0pt; padding: 0pt;">&nbsp;</div>
<div id="divF2HN_spinning_angles_lengths">
<div id="tableF2HN_spinning_angles_lengths" class="floatRightDiv">
<table style="text-align: left; width: 300px;" border="1"
cellpadding="2" cellspacing="2">
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style="vertical-align: top; width: 300px; height: 300px;">
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<br />
</td>
</tr>
<tr>
<td style="vertical-align: top;">Figure 4 - Difluoroamine
with bond lengths and angles. </td>
</tr>
</tbody>
</table>
</div>
<div id="textF2HN_spinning_angles_lengths"><br />
<div style="margin: 0pt; padding: 0pt;">
<table style="width: 100%;" border="0" cellpadding="0"
cellspacing="0">
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<tr />

</tbody>
</table>
<table style="text-align: left; width: 388px; height: 144px;"
border="1" cellpadding="2" cellspacing="2">
<tbody>
<tr>
<td><br />
</td>
<td>3-21G<br />
</td>
<td>6-31G</td>
<td>DZV</td>
<td>Literature</td>
</tr>
<tr>
<td>N-F</td>
<td>1.421487</td>
<td>1.402891</td>
<td>1.403660</td>
<td>1.3528</td>
</tr>
<tr>
<td>N-H</td>
<td>1.013186</td>
<td>1.007172</td>
<td>1.009190</td>
<td>1.024</td>
</tr>
<tr>
<td>F-N-F</td>
<td>102.73<br />
</td>
<td>103.46</td>
<td>103.47</td>
<td>103.18</td>
</tr>
<tr>
<td>F-N-H</td>
<td>101.29</td>
<td>102.48</td>
<td>102.83</td>
<td><br />
</td>
</tr>
</tbody>
</table>
Table 5 - Difluoroamine bond lengths and angles, Angstroms and degrees.<br />
<br />
Here
we have mixed results from our basis sets. &nbsp;The larger DZV came
closer to the measured value for the N-H bond length but the smaller
6-31G set came closer to the N-F bond length. &nbsp;DZV came closest to
the measure value of the F-N-F bond angle.</div>
</div>
</div>
</td>
</tr>
<tr>
<td>
<div style="margin: 0pt; padding: 0pt;">&nbsp;</div>
<div id="divF2HN_HOMO">
<div id="tableF2HN_HOMO" class="floatLeftDiv">
<table style="text-align: left; width: 300px;" border="1"
cellpadding="2" cellspacing="2">
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<br />
</td>
</tr>
<tr>
<td style="vertical-align: top;"> Figure 5 -
Difluoroamine with HOMO. </td>
</tr>
</tbody>
</table>
</div>
<div id="textF2HN_HOMO">
Displayed are HNF2 highest occupied molecular orbitals.
Note that the generated orbitals are rather distorted from what we
would draw from VSEPR.
</div>
</div>
</td>
</tr>
<tr>
<td>
<div style="margin: 0pt; padding: 0pt;">&nbsp;Below is shown
applets
depicting the motion associated with calculated vibrational
frequencies. &nbsp;For comparison, click this link for the <a
href="http://webbook.nist.gov/cgi/cbook.cgi?ID=C10405273&amp;Units=SI&amp;Mask=800#Electronic-Spec"
target="_blank">NIST Webbook page for HNF2</a>. <br />
</div>
<div id="divF2HN_1369_3_cm_-1">
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<table style="text-align: left; width: 300px;" border="1"
cellpadding="2" cellspacing="2">
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<br />
</td>
</tr>
<tr>
<td style="vertical-align: top;"> Figure 6 - Motion
associated with 1369.3 cm^-1. </td>
</tr>
</tbody>
</table>
</div>
<div id="textF2HN_1369_3_cm_-1">An intense vibrational frequeny
is at 1369.3cm^-1 and corresponds to bending motion of the
hydrogen about the nitrogen center, and is reasonably close to the NIST
value of 1307 cm^-1.
</div>
</div>
</td>
</tr>
<tr>
<td>
<div style="margin: 0pt; padding: 0pt;">&nbsp;</div>
<div id="divF2HN_1081_5_cm_-1">
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<table style="text-align: left; width: 300px;" border="1"
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<td
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<br />
</td>
</tr>
<tr>
<td style="vertical-align: top;">Figure 6 - Motion
associated with 1081.5 cm^-1. </td>
</tr>
</tbody>
</table>
</div>
<div id="textF2HN_1081_5_cm_-1">The most intense vibrational
frequeny is
at 1081.5cm^-1 and corresponds to the rotational motion of the hydrogen
atom about the nitrogen center. &nbsp;This frequency does not
correspond with the listed NIST values, however.
</div>
</div>
</td>
</tr>
</tbody>
</table>
<div style="margin: 0pt; padding: 0pt;">&nbsp;Below is selected UV
vis data that was calculated.
<table style="text-align: left; width: 388px; height: 144px;"
border="1" cellpadding="2" cellspacing="2">
<tbody>
<tr>
<td>3-21G</td>
<td>6-31G</td>
<td>DZV</td>
<td>Literature</td>
</tr>
<tr>
<td><span
style="font-size: 12pt; line-height: 115%; font-family: &quot;Helvetica&quot;,&quot;sans-serif&quot;;">120692.80
</span></td>
<td><span
style="font-size: 12pt; line-height: 115%; font-family: &quot;Helvetica&quot;,&quot;sans-serif&quot;;">117494.64
</span></td>
<td><span
style="font-size: 12pt; line-height: 115%; font-family: &quot;Helvetica&quot;,&quot;sans-serif&quot;;">90058.67
</span></td>
<td><br />
</td>
</tr>
<tr>
<td><span
style="font-size: 12pt; line-height: 115%; font-family: &quot;Helvetica&quot;,&quot;sans-serif&quot;;">98912.15</span></td>
<td><span
style="font-size: 12pt; line-height: 115%; font-family: &quot;Helvetica&quot;,&quot;sans-serif&quot;;">128023.46
</span></td>
<td><span
style="font-size: 12pt; line-height: 115%; font-family: &quot;Helvetica&quot;,&quot;sans-serif&quot;;">116370.91</span></td>
<td><br />
</td>
</tr>
<tr>
<td><br />
</td>
<td><br />
</td>
<td><span
style="font-size: 12pt; line-height: 115%; font-family: &quot;Helvetica&quot;,&quot;sans-serif&quot;;">123011.30
</span></td>
<td><br />
</td>
</tr>
<tr>
<td><br />
</td>
<td><br />
</td>
<td><span
style="font-size: 12pt; line-height: 115%; font-family: &quot;Helvetica&quot;,&quot;sans-serif&quot;;">127602.39
</span></td>
<td><br />
</td>
</tr>
</tbody>
</table>
Table 6 - Selected UV vis data, cm^-1.<br />
The frequencies listed were chosen because they had considerably
greater intensity than the others.</div>
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Based on template by A. Herráez as modified by J. Gutow
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<pre>Using directory /Users/Shared/Wes and Natasha transferred/Website
adding JmolPopIn.js
...jmolApplet0
...adding F2HN_spinning_angles_lengths.png
...copying
/Users/Shared/Wes and Natasha transferred/HNF2_AM1_6-31G.log
to
/Users/Shared/Wes and Natasha transferred/Website/HNF2_AM1_6-31G.log
...adding F2HN_spinning_angles_lengths.spt
...jmolApplet1
...adding F2HN_HOMO.png
...adding F2HN_HOMO.spt
...jmolApplet2
...adding F2HN_1369_3_cm_-1.png
...copying
/Users/Shared/Wes and Natasha transferred/HNF2_AM1_DZV_Hessian.log
to
/Users/Shared/Wes and Natasha transferred/Website/HNF2_AM1_DZV_Hessian.log
...adding F2HN_1369_3_cm_-1.spt
...jmolApplet3
...adding F2HN_1081_5_cm_-1.png
...adding F2HN_1081_5_cm_-1.spt

</pre>
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