National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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All results from a given calculation for ClNO2 (Nitryl chloride)

using model chemistry: LSDA/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at LSDA/cc-pVTZ
Energy at 0K-663.245882
Energy at 298.15K-663.241272
Nuclear repulsion energy154.788136
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 LSDA/cc-pVTZ
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A1 1367 1351 341.76
2 A1 803 793 237.40
3 A1 389 384 56.71
4 B1 674 666 4.87
5 B2 1840 1819 338.78
6 B2 408 403 0.71

Unscaled Zero Point Vibrational Energy (zpe) 2739.7 cm-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 2708.2 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 LSDA/cc-pVTZ
0.44709 0.17038 0.12336

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 1.269
N2 0.000 0.000 -0.612
O3 0.000 1.086 -1.081
O4 0.000 -1.086 -1.081

Atom - Atom Distances (Å)

  Cl1 N2 O3 O4

picture of Nitryl chloride
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 N2 O3 113.332 Cl1 N2 O4 113.332
O3 N2 O4 133.336
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

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

Number Element Mulliken CHELPG AIM ESP
1 Cl -0.050      
2 N 0.257      
3 O -0.103      
4 O -0.103      

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

  x y z Total
  0.000 0.000 -0.033 0.033

Electric Quadrupole moment
Quadrupole components in D Å

x -27.398 0.000 0.000
y 0.000 -30.340 0.000
z 0.000 0.000 -28.128
x 1.835 0.000 0.000
y 0.000 -2.577 0.000
z 0.000 0.000 0.741

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

  x y z
x 2.380 0.000 0.000
y 0.000 4.596 0.000
z 0.000 0.000 6.754

<r2> (averge value of r2) Å2

<r2> 0.000
(<r2>)1/2 0.000