National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

III.D.1.a.

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

using model chemistry: CISD/6-31G*

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS cis 1A'
Energy calculated at CISD/6-31G*
 hartrees
Energy at 0K-303.968525
Energy at 298.15K 
HF Energy-303.352561
Nuclear repulsion energy119.931962
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/6-31G*
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A' 1907 1766 167.61
2 A' 1094 1012 7.86
3 A' 883 818 45.43
4 A' 701 649 178.98
5 A' 358 332 0.94
6 A" 382 353 0.59

Unscaled Zero Point Vibrational Energy (zpe) 2662.1 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 2464.6 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/6-31G*
ABC
0.74450 0.26006 0.19274

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.277 0.326 0.000
O2 0.000 0.903 0.000
N3 -0.980 -0.096 0.000
O4 -0.579 -1.186 0.000

Atom - Atom Distances (Å)

  F1 O2 N3 O4
F11.40122.29562.3942
O21.40121.39962.1685
N32.29561.39961.1615
O42.39422.16851.1615

picture of Nitrosyl hypofluorite
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 N3 110.097 O2 N3 O4 115.400
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability