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All results from a given calculation for NHF2 (difluoramine)

using model chemistry: CISD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CISD/6-31G*
 hartrees
Energy at 0K-254.213848
Energy at 298.15K-254.216348
HF Energy-253.741243
Nuclear repulsion energy76.593716
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 CISD/6-31G*
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' 3532 3270 0.47      
2 A' 1403 1299 50.53      
3 A' 1097 1016 30.12      
4 A' 530 491 3.10      
5 A" 1547 1432 17.10      
6 A" 1049 971 136.57      

Unscaled Zero Point Vibrational Energy (zpe) 4578.7 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 4238.9 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 CISD/6-31G*
ABC
1.79812 0.36937 0.31605

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.038 0.585 0.000
H2 -0.939 0.880 0.000
F3 0.038 -0.276 1.086
F4 0.038 -0.276 -1.086

Atom - Atom Distances (Å)
  N1 H2 F3 F4
N11.02021.38581.3858
H21.02021.86291.8629
F31.38581.86292.1717
F41.38581.86292.1717

picture of difluoramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 F3 100.372 H2 N1 F4 100.372
F3 N1 F4 103.171
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability