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All results from a given calculation for NHF2 (difluoramine)

using model chemistry: MP4/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-254.336669
Energy at 298.15K-254.339075
HF Energy-253.755875
Nuclear repulsion energy75.275226
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/cc-pVDZ
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' 3371 3260 0.00      
2 A' 1331 1287 0.00      
3 A' 945 914 0.00      
4 A' 486 470 0.00      
5 A" 1448 1400 0.00      
6 A" 872 843 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4226.6 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 4086.7 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/cc-pVDZ
ABC
1.75500 0.35498 0.30473

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.039 0.594 0.000
H2 -0.963 0.861 0.000
F3 0.039 -0.279 1.107
F4 0.039 -0.279 -1.107

Atom - Atom Distances (Å)
  N1 H2 F3 F4
N11.03621.41041.4104
H21.03621.87871.8787
F31.41041.87872.2149
F41.41041.87872.2149

picture of difluoramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 F3 99.184 H2 N1 F4 99.184
F3 N1 F4 103.481
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability