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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-254.402605
Energy at 298.15K-254.405106
HF Energy-253.813134
Nuclear repulsion energy76.880264
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' 3452 3297 0.04      
2 A' 1398 1335 45.87      
3 A' 1067 1019 32.47      
4 A' 536 512 3.72      
5 A" 1546 1477 11.03      
6 A" 1024 978 127.32      

Unscaled Zero Point Vibrational Energy (zpe) 4511.0 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 4308.5 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
1.82242 0.37133 0.31813

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 0.579 0.000
H2 -0.936 0.891 0.000
F3 0.037 -0.275 1.083
F4 0.037 -0.275 -1.083

Atom - Atom Distances (Å)
  N1 H2 F3 F4
N11.02231.37871.3787
H21.02231.86511.8651
F31.37871.86512.1661
F41.37871.86512.1661

picture of difluoramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 F3 100.892 H2 N1 F4 100.892
F3 N1 F4 103.542
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability