Here are the results of the computations on HNF2.  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.  This is demonstrated by comparing the calculated bond lengths, dipole moments, and bond angles with the literature.

6-31G DZV Literature
N-F 1.421487 1.402891 1.403660 1.3528
N-H 1.013186 1.007172 1.009190 1.024
F-N-F 102.73
103.46 103.47 103.18
F-N-H 101.29 102.48 102.83
Table 5 - Difluoroamine bond lengths and angles, Angstroms and degrees.

Here we have mixed results from our basis sets.  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.  DZV came closest to the measure value of the F-N-F bond angle.

Figure 4 - Difluoroamine with bond lengths and angles.

Figure 5 - Difluoroamine with HOMO.
Displayed are HNF2 highest occupied molecular orbitals. Note that the generated orbitals are rather distorted from what we would draw from VSEPR.
 Below is shown applets depicting the motion associated with calculated vibrational frequencies.  For comparison, click this link for the NIST Webbook page for HNF2

Figure 6 - Motion associated with 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.  This frequency does not correspond with the listed NIST values, however.

Figure 7 - Motion associated with 1369.3 cm^-1.
The other intense vibrational frequeny is at 1369.3cm^-1 and also corresponds to bending motion of the hydrogen about the nitrogen center, and is reasonably close to the NIST value of 1307 cm^-1.
 Below is selected UV vis data that was calculated.
3-21G 6-31G DZV Literature
120692.80 117494.64 90058.67
98912.15 128023.46 116370.91


Table 6 - Selected UV vis data, cm^-1.
The frequencies listed were chosen because they had considerably greater intensity than the others.
Based on template by A. Herráez as modified by J. Gutow
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