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All results from a given calculation for NHF2 (difluoramine)

using model chemistry: MP4=FULL/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 MP4=FULL/6-311G**
 hartrees
Energy at 0K-254.495038
Energy at 298.15K-254.497477
HF Energy-253.813533
Nuclear repulsion energy75.883714
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 MP4=FULL/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' 3413 3282 0.00      
2 A' 1351 1299 0.00      
3 A' 983 945 0.00      
4 A' 500 481 0.00      
5 A" 1466 1409 0.00      
6 A" 917 882 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4315.3 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 4149.1 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 MP4=FULL/6-311G**
ABC
1.79377 0.35994 0.30918

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.038 0.586 0.000
H2 -0.947 0.875 0.000
F3 0.038 -0.276 1.100
F4 0.038 -0.276 -1.100

Atom - Atom Distances (Å)
  N1 H2 F3 F4
N11.02661.39761.3976
H21.02661.87231.8723
F31.39761.87232.2001
F41.39761.87232.2001

picture of difluoramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 F3 99.999 H2 N1 F4 99.999
F3 N1 F4 103.833
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability