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

using model chemistry: CISD/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 CISD/6-311G*
 hartrees
Energy at 0K-304.112070
Energy at 298.15K-304.113921
HF Energy-303.434970
Nuclear repulsion energy120.891427
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 CISD/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' 1930 1785 186.77      
2 A' 1089 1008 8.74      
3 A' 896 829 49.49      
4 A' 703 651 196.50      
5 A' 359 332 2.21      
6 A" 386 357 0.54      

Unscaled Zero Point Vibrational Energy (zpe) 2681.3 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 2481.0 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 CISD/6-311G*
ABC
0.77218 0.25993 0.19447

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.269 0.344 0.000
O2 0.000 0.890 0.000
N3 -0.971 -0.106 0.000
O4 -0.579 -1.185 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.38192.28522.3988
O21.38191.39142.1542
N32.28521.39141.1474
O42.39882.15421.1474

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 110.977 O2 N3 O4 115.775
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability