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All results from a given calculation for NHF2 (difluoramine)

using model chemistry: CCSD(T)/cc-pVDZ

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(T)/cc-pVDZ
 hartrees
Energy at 0K-254.334892
Energy at 298.15K-254.337311
HF Energy-253.756566
Nuclear repulsion energy75.482466
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(T)/cc-pVDZ
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' 3357 3286        
2 A' 1335 1306        
3 A' 962 942        
4 A' 494 483        
5 A" 1456 1426        
6 A" 883 865        

Unscaled Zero Point Vibrational Energy (zpe) 4243.7 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 4153.8 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(T)/cc-pVDZ
ABC
1.75811 0.35761 0.30670

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.038 0.593 0.000
H2 -0.961 0.868 0.000
F3 0.038 -0.279 1.103
F4 0.038 -0.279 -1.103

Atom - Atom Distances (Å)
  N1 H2 F3 F4
N11.03651.40631.4063
H21.03651.87911.8791
F31.40631.87912.2067
F41.40631.87912.2067

picture of difluoramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 F3 99.462 H2 N1 F4 99.462
F3 N1 F4 103.366
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability