National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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: HF/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/cc-pVTZ
Energy at 0K-663.600098
Energy at 298.15K-663.595630
Nuclear repulsion energy160.673574
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 HF/cc-pVTZ
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A1 1520 1384 436.68
2 A1 942 857 241.40
3 A1 517 471 16.96
4 B1 796 724 14.83
5 B2 1868 1700 777.84
6 B2 489 445 0.00

Unscaled Zero Point Vibrational Energy (zpe) 3065.8 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 2790.2 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 HF/cc-pVTZ
0.46711 0.18637 0.13322

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 1.208
N2 0.000 0.000 -0.551
O3 0.000 1.056 -1.042
O4 0.000 -1.056 -1.042

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 114.923 Cl1 N2 O4 114.923
O3 N2 O4 130.154
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

Number Element Mulliken CHELPG AIM ESP
1 Cl 0.047 -0.020 0.112 0.002
2 N 0.469 0.722 0.852 0.642
3 O -0.258 -0.351 -0.485 -0.322
4 O -0.258 -0.351 -0.485 -0.322

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 1.618 1.618
AIM 0.000 0.000 -0.636 0.636

Electric Quadrupole moment
Quadrupole components in D Å

x -27.136 0.000 0.000
y 0.000 -31.311 0.000
z 0.000 0.000 -28.105
x 2.572 0.000 0.000
y 0.000 -3.691 0.000
z 0.000 0.000 1.119

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

  x y z
x 2.253 0.000 0.000
y 0.000 4.468 0.000
z 0.000 0.000 5.512

<r2> (averge value of r2) Å2

<r2> 80.146
(<r2>)1/2 8.952