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: B3PW91/TZVP

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS cis 1A'
Energy calculated at B3PW91/TZVP
 hartrees
Energy at 0K-304.823100
Energy at 298.15K 
HF Energy-304.823100
Nuclear repulsion energy117.917631
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 B3PW91/TZVP
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A' 1772 1772 237.30
2 A' 937 937 13.49
3 A' 807 807 107.61
4 A' 350 350 50.28
5 A' 116 116 33.84
6 A" 472 472 0.20

Unscaled Zero Point Vibrational Energy (zpe) 2227.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2227.2 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 B3PW91/TZVP
ABC
0.77335 0.23459 0.17999

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.370 0.343 0.000
O2 0.000 0.867 0.000
N3 -0.967 -0.065 0.000
O4 -0.696 -1.196 0.000

Atom - Atom Distances (Å)

  F1 O2 N3 O4
F11.46692.37212.5760
O21.46691.34262.1772
N32.37211.34261.1634
O42.57602.17721.1634

picture of Nitrosyl hypofluorite
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 N3 115.125 O2 N3 O4 120.470
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at B3PW91/TZVP Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 F -0.143      
2 O 0.093      
3 N 0.130      
4 O -0.080      

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

  x y z Total
  -0.756 0.120 0.000 0.765
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -21.656 -0.362 0.000
y -0.362 -22.016 0.000
z 0.000 0.000 -19.602
Traceless
 xyz
x -0.847 -0.362 0.000
y -0.362 -1.387 0.000
z 0.000 0.000 2.234
Polar
3z2-r24.468
x2-y20.360
xy-0.362
xz0.000
yz0.000

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

  x y z
x 4.035 0.692 0.000
y 0.692 3.476 0.000
z 0.000 0.000 1.483

<r2> (averge value of r2) Å2

<r2> 59.027
(<r2>)1/2 7.683