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

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-252.126618
Energy at 298.15K-252.127563
HF Energy-251.790875
Nuclear repulsion energy66.413019
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 MP2/3-21G
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 1303 1244 98.36      
2 A1 513 490 5.15      
3 B2 1266 1208 287.96      

Unscaled Zero Point Vibrational Energy (zpe) 1540.7 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 1470.6 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 MP2/3-21G
ABC
2.12492 0.36076 0.30840

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.634
F2 0.000 1.109 -0.247
F3 0.000 -1.109 -0.247

Atom - Atom Distances (Å)
  N1 F2 F3
N11.41601.4160
F21.41602.2179
F31.41602.2179

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 103.100
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability