National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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: HF/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS cis 1A'
Energy calculated at HF/cc-pVTZ
 hartrees
Energy at 0K-303.478073
Energy at 298.15K 
HF Energy-303.478073
Nuclear repulsion energy123.027014
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 HF/cc-pVTZ
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A' 2029 1847 208.84
2 A' 1227 1116 19.17
3 A' 960 874 28.53
4 A' 828 753 248.22
5 A' 392 357 2.90
6 A" 388 353 0.64

Unscaled Zero Point Vibrational Energy (zpe) 2911.7 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 2650.0 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 HF/cc-pVTZ
ABC
0.80647 0.26760 0.20093

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.246 0.350 0.000
O2 0.000 0.872 0.000
N3 -0.952 -0.107 0.000
O4 -0.569 -1.172 0.000

Atom - Atom Distances (Å)

  F1 O2 N3 O4
F11.35052.24432.3677
O21.35051.36522.1209
N32.24431.36521.1314
O42.36772.12091.1314

picture of Nitrosyl hypofluorite
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 N3 111.466 O2 N3 O4 116.005
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at HF/cc-pVTZ Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 F -0.122      
2 O -0.010      
3 N 0.269      
4 O -0.137      

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

  x y z Total
  -0.594 0.116 0.000 0.605
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -21.077 -0.269 0.000
y -0.269 -21.831 0.000
z 0.000 0.000 -19.324
Traceless
 xyz
x -0.500 -0.269 0.000
y -0.269 -1.630 0.000
z 0.000 0.000 2.130
Polar
3z2-r24.259
x2-y20.754
xy-0.269
xz0.000
yz0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.

  x y z
x 3.041 0.271 0.000
y 0.271 3.024 0.000
z 0.000 0.000 1.402

<r2> (averge value of r2) Å2

<r2> 54.088
(<r2>)1/2 7.354