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All results from a given calculation for NHF2 (difluoramine)

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/cc-pVTZ
 hartrees
Energy at 0K-254.859037
Energy at 298.15K-254.861485
HF Energy-254.615703
Nuclear repulsion energy76.029734
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 B2PLYP=FULL/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' 3410 3259 1.26      
2 A' 1342 1282 51.61      
3 A' 1004 960 27.22      
4 A' 507 485 2.16      
5 A" 1474 1409 21.57      
6 A" 909 869 159.05      

Unscaled Zero Point Vibrational Energy (zpe) 4323.0 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 4131.9 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 B2PLYP=FULL/cc-pVTZ
ABC
1.79141 0.36205 0.31059

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.038 0.587 0.000
H2 -0.944 0.873 0.000
F3 0.038 -0.277 1.097
F4 0.038 -0.277 -1.097

Atom - Atom Distances (Å)
  N1 H2 F3 F4
N11.02241.39591.3959
H21.02241.86771.8677
F31.39591.86772.1937
F41.39591.86772.1937

picture of difluoramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 F3 99.982 H2 N1 F4 99.982
F3 N1 F4 103.589
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability