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All results from a given calculation for NHF2 (difluoramine)

using model chemistry: MP2=FULL/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 MP2=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-254.631695
Energy at 298.15K-254.634156
HF Energy-253.850984
Nuclear repulsion energy76.416741
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/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' 3452 3285 4.52      
2 A' 1350 1284 52.54      
3 A' 1015 966 23.61      
4 A' 515 490 1.90      
5 A" 1484 1412 25.97      
6 A" 931 886 148.67      

Unscaled Zero Point Vibrational Energy (zpe) 4373.6 cm-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 4161.1 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 MP2=FULL/aug-cc-pVTZ
ABC
1.79545 0.36708 0.31439

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.038 0.586 0.000
H2 -0.942 0.870 0.000
F3 0.038 -0.276 1.089
F4 0.038 -0.276 -1.089

Atom - Atom Distances (Å)
  N1 H2 F3 F4
N11.02021.38941.3894
H21.02021.86011.8601
F31.38941.86012.1784
F41.38941.86012.1784

picture of difluoramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 F3 99.927 H2 N1 F4 99.927
F3 N1 F4 103.242
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability