return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-253.666237
Energy at 298.15K 
HF Energy-253.168362
Nuclear repulsion energy68.839632
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 MP2/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP2/6-31+G**
ABC
2.28919 0.38721 0.33119

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.611
F2 0.000 1.070 -0.238
F3 0.000 -1.070 -0.238

Atom - Atom Distances (Å)
  N1 F2 F3
N11.36581.3658
F21.36582.1408
F31.36582.1408

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 103.203
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability