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 INO (Nitrosyl iodide)

using model chemistry: mPW1PW91/STO-3G

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at mPW1PW91/STO-3G
 hartrees
Energy at 0K-6981.512515
Energy at 298.15K 
HF Energy-6981.512515
Nuclear repulsion energy184.730149
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 mPW1PW91/STO-3G
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A' 1783 1567 175.78
2 A' 602 529 39.02
3 A' 332 291 12.39

Unscaled Zero Point Vibrational Energy (zpe) 1357.9 cm-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 1193.5 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 mPW1PW91/STO-3G
ABC
2.42884 0.09849 0.09465

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.521 -1.635 0.000
O2 -0.456 -2.399 0.000
I3 0.000 0.578 0.000

Atom - Atom Distances (Å)

  N1 O2 I3
N11.24092.2733
O21.24093.0122
I32.27333.0122

picture of Nitrosyl iodide
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 N1 I3 114.794
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 N 0.039      
2 O 0.003      
3 I -0.042      

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

  x y z Total
  -0.216 -1.232 0.000 1.251
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -36.917 -0.083 0.000
y -0.083 -34.254 0.000
z 0.000 0.000 -34.926
Traceless
 xyz
x -2.327 -0.083 0.000
y -0.083 1.668 0.000
z 0.000 0.000 0.659
Polar
3z2-r21.319
x2-y2-2.663
xy-0.083
xz0.000
yz0.000

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

  x y z
x 0.843 -0.034 0.000
y -0.034 6.230 0.000
z 0.000 0.000 0.648

<r2> (averge value of r2) Å2

<r2> 108.128
(<r2>)1/2 10.398