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 FONO (Nitrosyl hypofluorite)

using model chemistry: QCISD/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS cis 1A'
Energy calculated at QCISD/aug-cc-pVTZ
 hartrees
Energy at 0K-304.429139
Energy at 298.15K 
HF Energy-303.474981
Nuclear repulsion energy118.383450
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 QCISD/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at QCISD/aug-cc-pVTZ
ABC
0.73661 0.25022 0.18677

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.289 0.351 0.000
O2 0.000 0.923 0.000
N3 -0.999 -0.129 0.000
O4 -0.577 -1.205 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.41062.33762.4292
O21.41061.45072.2049
N32.33761.45071.1558
O42.42922.20491.1558

picture of Nitrosyl hypofluorite state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 N3 109.561 O2 N3 O4 115.072
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability