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/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 QCISD/6-31G
 hartrees
Energy at 0K-303.752877
Energy at 298.15K-303.754130
HF Energy-303.196932
Nuclear repulsion energy109.909358
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/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' 1629 1570 211.35      
2 A' 853 822 0.93      
3 A' 668 644 29.47      
4 A' 437 422 48.41      
5 A' 241 232 0.02      
6 A" 259 250 0.51      

Unscaled Zero Point Vibrational Energy (zpe) 2043.5 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 1969.1 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 QCISD/6-31G
ABC
0.62362 0.21718 0.16108

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.365 0.372 0.000
O2 0.000 1.048 0.000
N3 -1.094 -0.211 0.000
O4 -0.578 -1.282 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.52352.52812.5529
O21.52351.66862.4013
N32.52811.66861.1889
O42.55292.40131.1889

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 104.655 O2 N3 O4 113.293
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability