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
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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 ClONO (chlorine nitrite)

using model chemistry: ROMP2/3-21G*

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS cis 1A'
Energy calculated at ROMP2/3-21G*
 hartrees
Energy at 0K-660.765042
Energy at 298.15K 
HF Energy-660.215348
Nuclear repulsion energy146.165469
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 ROMP2/3-21G*
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A' 1276 1276  
2 A' 776 776  
3 A' 607 607  
4 A' 436 436  
5 A' 235 235  
6 A" 292 292  

Unscaled Zero Point Vibrational Energy (zpe) 1811.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1811.3 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 ROMP2/3-21G*
ABC
0.51376 0.14372 0.11231

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.261 -0.189 0.000
O2 0.000 1.042 0.000
N3 1.463 0.309 0.000
O4 1.399 -0.910 0.000

Atom - Atom Distances (Å)

  Cl1 O2 N3 O4
Cl11.76262.76962.7564
O21.76261.63692.4018
N32.76961.63691.2201
O42.75642.40181.2201

picture of chlorine nitrite
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 O2 N3 109.058 O2 N3 O4 113.623
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at ROMP2/3-21G* Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 Cl 0.145      
2 O -0.358      
3 N 0.464      
4 O -0.251      

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000

<r2> (averge value of r2) Å2

<r2> 92.035
(<r2>)1/2 9.593