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 ClNO2 (Nitryl chloride)

using model chemistry: CISD/6-31G*

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/6-31G*
 hartrees
Energy at 0K-664.061250
Energy at 298.15K-664.056690
HF Energy-663.473333
Nuclear repulsion energy157.162502
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 A1 1446 1338 401.44
2 A1 863 799 248.85
3 A1 462 428 35.72
4 B1 726 672 11.79
5 B2 1876 1737 463.74
6 B2 459 425 0.30

Unscaled Zero Point Vibrational Energy (zpe) 2915.7 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 2699.4 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
0.45034 0.17981 0.12850

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 1.233
N2 0.000 0.000 -0.565
O3 0.000 1.082 -1.063
O4 0.000 -1.082 -1.063

Atom - Atom Distances (Å)

  Cl1 N2 O3 O4
Cl11.79822.53792.5379
N21.79821.19071.1907
O32.53791.19072.1635
O42.53791.19072.1635

picture of Nitryl chloride
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 N2 O3 114.704 Cl1 N2 O4 114.704
O3 N2 O4 130.592
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability