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All results from a given calculation for NHF2 (difluoramine)

using model chemistry: MP2=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 MP2=FULL/6-311G**
 hartrees
Energy at 0K-254.463119
Energy at 298.15K-254.465594
HF Energy-253.815361
Nuclear repulsion energy76.453767
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/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' 3473 3295 0.54      
2 A' 1365 1295 46.97      
3 A' 1034 981 29.73      
4 A' 520 493 3.33      
5 A" 1496 1419 13.54      
6 A" 967 918 133.11      

Unscaled Zero Point Vibrational Energy (zpe) 4427.0 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 4199.5 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 MP2=FULL/6-311G**
ABC
1.82383 0.36517 0.31375

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.038 0.579 0.000
H2 -0.940 0.879 0.000
F3 0.038 -0.274 1.092
F4 0.038 -0.274 -1.092

Atom - Atom Distances (Å)
  N1 H2 F3 F4
N11.02261.38621.3862
H21.02261.86491.8649
F31.38621.86492.1844
F41.38621.86492.1844

picture of difluoramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 F3 100.377 H2 N1 F4 100.377
F3 N1 F4 103.980
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability