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All results from a given calculation for NHF2 (difluoramine)

using model chemistry: MP4/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/aug-cc-pVTZ
 hartrees
Energy at 0K-254.628089
Energy at 298.15K-254.630500
HF Energy-253.847605
Nuclear repulsion energy75.447536
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 MP4/aug-cc-pVTZ
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' 3364 3274 0.00      
2 A' 1336 1300 0.00      
3 A' 952 926 0.00      
4 A' 489 476 0.00      
5 A" 1449 1411 0.00      
6 A" 865 842 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4227.7 cm-1
Scaled (by 0.9732) Zero Point Vibrational Energy (zpe) 4114.4 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 MP4/aug-cc-pVTZ
ABC
1.74279 0.35838 0.30671

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.038 0.597 0.000
H2 -0.955 0.864 0.000
F3 0.038 -0.280 1.102
F4 0.038 -0.280 -1.102

Atom - Atom Distances (Å)
  N1 H2 F3 F4
N11.02841.40901.4090
H21.02841.87381.8738
F31.40901.87382.2045
F41.40901.87382.2045

picture of difluoramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 F3 99.296 H2 N1 F4 99.296
F3 N1 F4 102.941
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability