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 N2F2 (Dinitrogen difluoride, (E)-)

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 C2H 1Ag
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-308.281473
Energy at 298.15K 
HF Energy-307.584016
Nuclear repulsion energy112.991918
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
2.40068 0.15378 0.14452

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.605 1.555 0.000
N2 0.605 0.155 0.000
N3 -0.605 -0.155 0.000
F4 -0.605 -1.555 0.000

Atom - Atom Distances (Å)
  F1 N2 N3 F4
F11.40052.09513.3376
N21.40051.24982.0951
N32.09511.24981.4005
F43.33762.09511.4005

picture of Dinitrogen difluoride, (E)- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 N2 N3 104.324 N2 N3 F4 104.324
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability