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Difluoroamine, NHF2 Molecule
The models presented are built using the best ab initio level of theory. The highest level of theory which is the large DVZ basis set of the molecule.

	Figure 1: NHF2 Molecule, Numbered Table 1: Bond lengths of NHF2 in each basis. Basis Type Bond Length Measurments (pm)
Bonds (pm)	621G	631G	DVZ
N1-F2	140.3	142.6	140.3
N1-F3	140.3	142.6	140.3
N1-H4	100.7	101.5	100.7

The bond lengths vary from basis to basis which provides an example of the differences in each basis. Therefore, it is important to do calculations progressing from basis to basis. The following present configurations in the three basis used displaing the minor differences. The literature values for N1-F2, N1-F3, N1-H4 are 1.3528, 1.3528, 1.024 respectfuly.

Bond lengths and Angles in 621G Basis

Bond lengths and Angles in 623G Basis

Bond lengths and Angles in DVZ Basis

The button LUMO will appear in the box below. Insert information for LUMO here and below.

Lowest Unoccupied Molecular Orbital

The Lowest Unoccupied Molecular Orbital or LUMO is the lowest unoccupied orbital a molecule can have. The orbital configuration is presented here.

Highest Occupied Molecular Orbital

The HOMO orbital is the highest energy molecular orbital occupied by electrons. From the model, it can be predicted how a molecule will react. The orbital configuration is presented here.

Electrostatic Potential

Red denotes regions of relative negative potential and blue regions of relative postive potential.

Partial Atomic Charges

Table 2: NHF2 frequencies and intensities used to determine top 3 most occuring vibrational configurations.

	FREQUENCY:	IR INTENSITY:
1	25.87	0.75482
2	7.66	0.00815
3	2.73	0.01871
4	1.1	0.00176
5	3.11	0.00307
6	7.83	0.12393
7	527.28	0.16727
8	1068.34	0.8596
9	1082.15	3.7797
10	1371.56	1.56896
11	1591.77	0.20665
12	3726.92	0.2745

The vibrational configurations corisponding to the top 3 IR intensities are listed below.

Vibrational Configuration at 1082 cm-1

Vibrational Configuration at 1371 cm-1

Vibrational Configuration at 1068 cm-1

Dipole moments at each level of theory for difluoroamine. The experimental value is 1.92 D. These values were relatively close to the experimental value found in the CRC Handbook.

Table 3: Dipole moments of Difluoroamine

Theory Basis	Dipole Moment (D)
621G	2.589398
631G	2.693035
DZV	2.699260

References:
(1) Lide, D. R., CRC Handbook of Chemistry and Physics, 77th Edition, CRC Press, 1996-1997
(2)http://webbook.nist.gov/. IR spectrum for P-xylene.
(3) Lide, D. R. CRC Handbook of Chemistry and Physics; CRC Press: Boca Raton, 1992.
(4) http://cccbdb.nist.gov/ experimental dipole moment of P-xylene

Hydrogen Fluorine p-Xylene

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