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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at B3LYPultrafine/aug-cc-pVTZ
 hartrees
Energy at 0K-254.376759
Energy at 298.15K-254.377680
HF Energy-254.376759
Nuclear repulsion energy69.319853
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 B3LYPultrafine/aug-cc-pVTZ
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 1089 1054 63.36      
2 A1 572 553 0.50      
3 B2 926 896 276.79      

Unscaled Zero Point Vibrational Energy (zpe) 1293.5 cm-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 1251.5 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 B3LYPultrafine/aug-cc-pVTZ
ABC
2.33789 0.39158 0.33540

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.587
F2 0.000 1.068 -0.228
F3 0.000 -1.068 -0.228

Atom - Atom Distances (Å)
  N1 F2 F3
N11.34421.3442
F21.34422.1367
F31.34422.1367

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 105.266
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability