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

using model chemistry: MP2/CEP-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at MP2/CEP-31G*
 hartrees
Energy at 0K-57.717964
Energy at 298.15K-57.718892
HF Energy-57.253918
Nuclear repulsion energy39.098179
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 MP2/CEP-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 A1 1130 1073 81.03      
2 A1 565 537 1.16      
3 B2 1001 950 304.05      

Unscaled Zero Point Vibrational Energy (zpe) 1348.0 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 1279.8 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 MP2/CEP-31G*
ABC
2.27235 0.38463 0.32895

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.613
F2 0.000 1.074 -0.238
F3 0.000 -1.074 -0.238

Atom - Atom Distances (Å)
  N1 F2 F3
N11.37061.3706
F21.37062.1480
F31.37062.1480

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 103.184
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability