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

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III.D.1.a.

All results from a given calculation for ClONO2 (Chlorine nitrate)

using model chemistry: CISD/6-31G*

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CISD/6-31G*
 hartrees
Energy at 0K-738.977560
Energy at 298.15K 
HF Energy-738.257385
Nuclear repulsion energy230.566916
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' 1926 1783 445.39
2 A' 1468 1359 310.11
3 A' 941 872 196.52
4 A' 902 835 87.36
5 A' 721 668 12.48
6 A' 515 476 0.20
7 A' 294 272 0.22
8 A" 808 748 22.81
9 A" 128 119 0.28

Unscaled Zero Point Vibrational Energy (zpe) 3851.3 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 3565.6 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
0.42093 0.09427 0.07702

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)
Cl1 -1.605 0.289 0.000
O2 0.000 0.799 0.000
N3 0.942 -0.258 0.000
O4 0.541 -1.375 0.000
O5 2.044 0.187 0.000

Atom - Atom Distances (Å)

  Cl1 O2 N3 O4 O5
Cl11.68382.60522.71563.6506
O21.68381.41572.24022.1338
N32.60521.41571.18731.1884
O42.71562.24021.18732.1682
O53.65062.13381.18842.1682

picture of Chlorine nitrate
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 O2 N3 114.116 O2 N3 O4 118.511
O2 N3 O5 109.742 O4 N3 O5 131.747
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability