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 ClONO (chlorine nitrite)

using model chemistry: HF/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS cis 1A'
Energy calculated at HF/cc-pVTZ
Energy at 0K-663.588753
Energy at 298.15K 
HF Energy-663.588753
Nuclear repulsion energy158.435818
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 A' 2006 1826 271.09
2 A' 1024 932 101.93
3 A' 830 755 228.95
4 A' 771 701 15.00
5 A' 310 283 0.15
6 A" 351 320 2.10

Unscaled Zero Point Vibrational Energy (zpe) 2646.4 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 2408.5 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 HF/cc-pVTZ
0.67873 0.15731 0.12771

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.206 -0.264 0.000
O2 0.000 0.875 0.000
N3 1.288 0.431 0.000
O4 1.436 -0.692 0.000

Atom - Atom Distances (Å)

  Cl1 O2 N3 O4

picture of chlorine nitrite
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 O2 N3 117.640 O2 N3 O4 116.493
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

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

Number Element Mulliken CHELPG AIM ESP
1 Cl 0.104      
2 O -0.231      
3 N 0.281      
4 O -0.155      

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

  x y z Total
  -0.334 -0.246 0.000 0.415

Electric Quadrupole moment
Quadrupole components in D Å

x -27.683 1.586 0.000
y 1.586 -29.394 0.000
z 0.000 0.000 -27.440
x 0.735 1.586 0.000
y 1.586 -1.833 0.000
z 0.000 0.000 1.098

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

  x y z
x 5.534 0.248 0.000
y 0.248 3.688 0.000
z 0.000 0.000 2.327

<r2> (averge value of r2) Å2

<r2> 82.873
(<r2>)1/2 9.103