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All results from a given calculation for NHF2 (difluoramine)

using model chemistry: CCD/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 CCD/aug-cc-pVTZ
 hartrees
Energy at 0K-254.586760
Energy at 298.15K-254.589258
HF Energy-253.852045
Nuclear repulsion energy76.842629
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 CCD/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' 3434 3287 2.60      
2 A' 1368 1309 50.51      
3 A' 1059 1014 26.75      
4 A' 533 510 2.37      
5 A" 1516 1451 19.90      
6 A" 1007 964 140.84      

Unscaled Zero Point Vibrational Energy (zpe) 4458.9 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 4267.1 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 CCD/aug-cc-pVTZ
ABC
1.80460 0.37239 0.31846

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.038 0.583 0.000
H2 -0.940 0.884 0.000
F3 0.038 -0.276 1.081
F4 0.038 -0.276 -1.081

Atom - Atom Distances (Å)
  N1 H2 F3 F4
N11.02251.38081.3808
H21.02251.86271.8627
F31.38081.86272.1627
F41.38081.86272.1627

picture of difluoramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 F3 100.556 H2 N1 F4 100.556
F3 N1 F4 103.094
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability