Difluoroamine

Here are the results of the computations on F2HN. 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.

Figure 4 - Difluoroamine with bond lengths and angles.

	3-21G	6-31G	DZV	Literature
N-F	1.421487	1.402891	1.403660	1.3528¹
N-H	1.013186	1.007172	1.009190	1.024¹
F-N-F	102.73	103.46	103.47	103.18¹
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 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 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.

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.

(1) Lide, D. R., CRC Handbook of Chemistry and Physics, 77th Edition, CRC Press, 1996-1997.

Based on template by A. Herráez as modified by J. Gutow

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