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All results from a given calculation for NHF2 (difluoramine)

using model chemistry: CISD/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 CISD/cc-pVDZ
 hartrees
Energy at 0K-254.267185
Energy at 298.15K-254.269692
HF Energy-253.760642
Nuclear repulsion energy76.989538
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 CISD/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' 3537 3260 1.56      
2 A' 1386 1277 49.51      
3 A' 1074 990 32.19      
4 A' 541 499 3.52      
5 A" 1544 1423 14.99      
6 A" 1015 936 139.06      

Unscaled Zero Point Vibrational Energy (zpe) 4548.5 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 4192.8 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 CISD/cc-pVDZ
ABC
1.83048 0.37218 0.31908

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.038 0.578 0.000
H2 -0.940 0.883 0.000
F3 0.038 -0.274 1.082
F4 0.038 -0.274 -1.082

Atom - Atom Distances (Å)
  N1 H2 F3 F4
N11.02381.37651.3765
H21.02381.86071.8607
F31.37651.86072.1634
F41.37651.86072.1634

picture of difluoramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 F3 100.621 H2 N1 F4 100.621
F3 N1 F4 103.594
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability