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All results from a given calculation for NF2 (Difluoroamino radical)

using model chemistry: B3LYP/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at B3LYP/TZVP
 hartrees
Energy at 0K-254.374699
Energy at 298.15K-254.375615
HF Energy-254.374699
Nuclear repulsion energy69.124718
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 B3LYP/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1084 1046 76.48      
2 A1 569 549 1.11      
3 B2 919 887 286.03      

Unscaled Zero Point Vibrational Energy (zpe) 1285.8 cm-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 1241.3 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 B3LYP/TZVP
ABC
2.32876 0.38913 0.33342

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.606
F2 0.000 1.068 -0.236
F3 0.000 -1.068 -0.236

Atom - Atom Distances (Å)
  N1 F2 F3
N11.35931.3593
F21.35932.1355
F31.35932.1355

picture of Difluoroamino radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 N1 F3 103.543
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability