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All results from a given calculation for NHF2 (difluoramine)

using model chemistry: CCSD/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 CCSD/6-31G*
 hartrees
Energy at 0K-254.265731
Energy at 298.15K-254.268187
HF Energy-253.738687
Nuclear repulsion energy75.692338
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 CCSD/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' 3381 3192 0.66      
2 A' 1367 1291 45.52      
3 A' 1034 976 25.94      
4 A' 504 476 2.75      
5 A" 1489 1406 17.66      
6 A" 982 927 120.88      

Unscaled Zero Point Vibrational Energy (zpe) 4377.8 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 4134.0 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 CCSD/6-31G*
ABC
1.75200 0.36102 0.30884

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.038 0.594 0.000
H2 -0.953 0.877 0.000
F3 0.038 -0.280 1.098
F4 0.038 -0.280 -1.098

Atom - Atom Distances (Å)
  N1 H2 F3 F4
N11.03061.40341.4034
H21.03061.87781.8778
F31.40341.87782.1964
F41.40341.87782.1964

picture of difluoramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 F3 99.841 H2 N1 F4 99.841
F3 N1 F4 102.988
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability