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: MP2/CEP-31G

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 MP2/CEP-31G
 hartrees
Energy at 0K-65.029778
Energy at 298.15K-65.030820
HF Energy-64.520181
Nuclear repulsion energy59.871677
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 A' 1531 1480 208.79      
2 A' 859 830 2.53      
3 A' 622 601 21.56      
4 A' 336 325 63.65      
5 A' 197 190 1.18      
6 A" 245 236 0.83      

Unscaled Zero Point Vibrational Energy (zpe) 1895.2 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 1831.3 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
0.59573 0.20571 0.15291

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.361 0.418 0.000
O2 0.000 1.103 0.000
N3 -1.121 -0.260 0.000
O4 -0.550 -1.345 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.52332.57292.5999
O21.52331.76462.5088
N32.57291.76461.2264
O42.59992.50881.2264

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 102.742 O2 N3 O4 112.786
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability