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All results from a given calculation for NHF2 (difluoramine)

using model chemistry: CCSD/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 CCSD/cc-pVDZ
 hartrees
Energy at 0K-254.321785
Energy at 298.15K-254.324242
HF Energy-253.758290
Nuclear repulsion energy76.024780
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 CCSD/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' 3395 3216 0.07      
2 A' 1352 1280 44.38      
3 A' 1005 952 27.54      
4 A' 512 485 3.04      
5 A" 1486 1407 15.37      
6 A" 940 890 121.16      

Unscaled Zero Point Vibrational Energy (zpe) 4344.5 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 4115.5 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 CCSD/cc-pVDZ
ABC
1.78148 0.36311 0.31130

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.038 0.588 0.000
H2 -0.955 0.875 0.000
F3 0.038 -0.277 1.095
F4 0.038 -0.277 -1.095

Atom - Atom Distances (Å)
  N1 H2 F3 F4
N11.03371.39531.3953
H21.03371.87421.8742
F31.39531.87422.1900
F41.39531.87422.1900

picture of difluoramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 F3 99.927 H2 N1 F4 99.927
F3 N1 F4 103.399
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability