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

using model chemistry: CCD/6-311G*

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 CCD/6-311G*
 hartrees
Energy at 0K-304.205146
Energy at 298.15K-304.206870
HF Energy-303.431094
Nuclear repulsion energy119.160330
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 CCD/6-311G*
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' 1845 1762 158.63      
2 A' 1015 969 6.35      
3 A' 840 803 46.27      
4 A' 608 581 162.64      
5 A' 339 323 1.69      
6 A" 358 342 0.43      

Unscaled Zero Point Vibrational Energy (zpe) 2502.4 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 2390.0 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 CCD/6-311G*
ABC
0.74608 0.25351 0.18922

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.288 0.342 0.000
O2 0.000 0.908 0.000
N3 -0.988 -0.112 0.000
O4 -0.584 -1.196 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.40682.32132.4230
O21.40681.42022.1834
N32.32131.42021.1570
O42.42302.18341.1570

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 110.396 O2 N3 O4 115.440
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability