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: B2PLYP=FULLultrafine/6-31G

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 B2PLYP=FULLultrafine/6-31G
 hartrees
Energy at 0K-304.415373
Energy at 298.15K 
HF Energy-304.210198
Nuclear repulsion energy110.547921
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 B2PLYP=FULLultrafine/6-31G
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' 1661 1661 200.10      
2 A' 889 889 2.47      
3 A' 685 685 37.68      
4 A' 417 417 97.29      
5 A' 215 215 0.74      
6 A" 302 302 0.50      

Unscaled Zero Point Vibrational Energy (zpe) 2083.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2083.9 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 B2PLYP=FULLultrafine/6-31G
ABC
0.63821 0.21781 0.16239

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.355 0.387 0.000
O2 0.000 1.040 0.000
N3 -1.087 -0.218 0.000
O4 -0.573 -1.284 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.50372.51522.5514
O21.50371.66262.3938
N32.51521.66261.1830
O42.55142.39381.1830

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 105.076 O2 N3 O4 113.469
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability