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All results from a given calculation for NHF2 (difluoramine)

using model chemistry: CCD/6-31G

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/6-31G
 hartrees
Energy at 0K-254.034508
Energy at 298.15K-254.036846
HF Energy-253.656979
Nuclear repulsion energy72.462679
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/6-31G
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' 3302 3168 2.13      
2 A' 1282 1230 50.79      
3 A' 882 847 15.25      
4 A' 433 416 4.89      
5 A" 1397 1340 19.92      
6 A" 881 845 54.99      

Unscaled Zero Point Vibrational Energy (zpe) 4088.4 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 3922.8 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/6-31G
ABC
1.60394 0.33019 0.28188

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.038 0.624 0.000
H2 -0.959 0.913 0.000
F3 0.038 -0.293 1.149
F4 0.038 -0.293 -1.149

Atom - Atom Distances (Å)
  N1 H2 F3 F4
N11.03851.47061.4706
H21.03851.94181.9418
F31.47061.94182.2982
F41.47061.94182.2982

picture of difluoramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 F3 99.984 H2 N1 F4 99.984
F3 N1 F4 102.779
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability