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All results from a given calculation for NHF2 (difluoramine)

using model chemistry: MP2=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 MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-254.602927
Energy at 298.15K-254.605401
HF Energy-253.846468
Nuclear repulsion energy76.532319
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 MP2=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' 3459 3284 2.37      
2 A' 1354 1285 54.30      
3 A' 1031 979 23.46      
4 A' 520 494 2.35      
5 A" 1490 1415 23.95      
6 A" 959 911 137.42      

Unscaled Zero Point Vibrational Energy (zpe) 4406.5 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 4183.6 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 MP2=FULL/cc-pVTZ
ABC
1.81768 0.36672 0.31475

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.038 0.582 0.000
H2 -0.940 0.870 0.000
F3 0.038 -0.275 1.090
F4 0.038 -0.275 -1.090

Atom - Atom Distances (Å)
  N1 H2 F3 F4
N11.01961.38601.3860
H21.01961.85841.8584
F31.38601.85842.1796
F41.38601.85842.1796

picture of difluoramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 F3 100.046 H2 N1 F4 100.046
F3 N1 F4 103.681
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability