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All results from a given calculation for NHF2 (difluoramine)

using model chemistry: MP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-254.289899
Energy at 298.15K-254.292326
HF Energy-253.754511
Nuclear repulsion energy75.161875
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3475 3269 3.01      
2 A' 1350 1270 49.00      
3 A' 990 931 30.82      
4 A' 490 461 2.41      
5 A" 1467 1380 23.10      
6 A" 912 858 157.66      

Unscaled Zero Point Vibrational Energy (zpe) 4342.1 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 4084.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/6-31+G**
ABC
1.73855 0.35468 0.30384

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.038 0.599 0.000
H2 -0.954 0.863 0.000
F3 0.038 -0.281 1.108
F4 0.038 -0.281 -1.108

Atom - Atom Distances (Å)
  N1 H2 F3 F4
N11.02621.41461.4146
H21.02621.87581.8758
F31.41461.87582.2162
F41.41461.87582.2162

picture of difluoramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 F3 99.199 H2 N1 F4 99.199
F3 N1 F4 103.134
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability