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All results from a given calculation for NHF2 (difluoramine)

using model chemistry: MP2/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-311+G(3df,2p)
 hartrees
Energy at 0K-254.561896
Energy at 298.15K-254.564362
HF Energy-253.841063
Nuclear repulsion energy76.491613
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 MP2/6-311+G(3df,2p)
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' 3451 3256 4.50      
2 A' 1361 1284 51.65      
3 A' 1024 966 24.12      
4 A' 517 488 1.98      
5 A" 1500 1415 24.67      
6 A" 944 890 150.28      

Unscaled Zero Point Vibrational Energy (zpe) 4398.3 cm-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 4149.3 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 MP2/6-311+G(3df,2p)
ABC
1.81242 0.36670 0.31462

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.038 0.582 0.000
H2 -0.943 0.874 0.000
F3 0.038 -0.275 1.090
F4 0.038 -0.275 -1.090

Atom - Atom Distances (Å)
  N1 H2 F3 F4
N11.02321.38641.3864
H21.02321.86271.8627
F31.38641.86272.1796
F41.38641.86272.1796

picture of difluoramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 F3 100.158 H2 N1 F4 100.158
F3 N1 F4 103.630
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability