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All results from a given calculation for NHF2 (difluoramine)

using model chemistry: CCSD=FULL/6-31G*

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=FULL/6-31G*
 hartrees
Energy at 0K-254.272455
Energy at 298.15K-254.274913
HF Energy-253.738876
Nuclear repulsion energy75.752525
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=FULL/6-31G*
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' 3382 3212 0.65      
2 A' 1369 1300 45.71      
3 A' 1035 983 25.95      
4 A' 505 479 2.75      
5 A" 1492 1417 17.68      
6 A" 983 934 121.08      

Unscaled Zero Point Vibrational Energy (zpe) 4383.4 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 4163.4 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=FULL/6-31G*
ABC
1.75519 0.36158 0.30933

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.038 0.593 0.000
H2 -0.952 0.877 0.000
F3 0.038 -0.279 1.097
F4 0.038 -0.279 -1.097

Atom - Atom Distances (Å)
  N1 H2 F3 F4
N11.03031.40221.4022
H21.03031.87681.8768
F31.40221.87682.1948
F41.40221.87682.1948

picture of difluoramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 F3 99.862 H2 N1 F4 99.862
F3 N1 F4 103.004
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability