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All results from a given calculation for FONO (Nitrosyl hypofluorite)

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-303.962812
Energy at 298.15K-303.964653
HF Energy-303.352882
Nuclear repulsion energy120.103682
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 CID/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' 1915 1769 163.86      
2 A' 1103 1019 7.58      
3 A' 887 820 45.11      
4 A' 714 659 178.03      
5 A' 362 334 1.06      
6 A" 379 350 0.60      

Unscaled Zero Point Vibrational Energy (zpe) 2679.8 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 2475.3 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 CID/6-31G*
ABC
0.74676 0.26080 0.19329

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.275 0.326 0.000
O2 0.000 0.902 0.000
N3 -0.978 -0.095 0.000
O4 -0.578 -1.185 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.39882.29222.3912
O21.39881.39672.1653
N32.29221.39671.1608
O42.39122.16531.1608

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 110.160 O2 N3 O4 115.393
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability