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All results from a given calculation for NHF2 (difluoramine)

using model chemistry: CCD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/6-311G**
 hartrees
Energy at 0K-254.411590
Energy at 298.15K-254.414094
HF Energy-253.816405
Nuclear repulsion energy76.896753
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 CCD/6-311G**
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' 3458 3303 0.03      
2 A' 1378 1316 44.62      
3 A' 1069 1021 32.13      
4 A' 536 512 3.77      
5 A" 1523 1455 10.01      
6 A" 1029 983 124.98      

Unscaled Zero Point Vibrational Energy (zpe) 4496.9 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 4295.0 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 CCD/6-311G**
ABC
1.82895 0.37101 0.31811

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.037 0.577 0.000
H2 -0.937 0.890 0.000
F3 0.037 -0.274 1.083
F4 0.037 -0.274 -1.083

Atom - Atom Distances (Å)
  N1 H2 F3 F4
N11.02351.37791.3779
H21.02351.86491.8649
F31.37791.86492.1670
F41.37791.86492.1670

picture of difluoramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 F3 100.865 H2 N1 F4 100.865
F3 N1 F4 103.689
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability