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
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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 ClNO (Nitrosyl chloride)

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-589.118010
Energy at 298.15K-589.113681
HF Energy-588.677363
Nuclear repulsion energy86.238624
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' 1958 1813 690.64
2 A' 652 604 145.18
3 A' 348 322 131.99

Unscaled Zero Point Vibrational Energy (zpe) 1478.9 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 1369.1 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
2.89248 0.19830 0.18558

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 -0.533 -0.905 0.000
N2 0.000 0.951 0.000
O3 1.133 1.092 0.000

Atom - Atom Distances (Å)

  Cl1 N2 O3
Cl11.93102.6009
N21.93101.1417
O32.60091.1417

picture of Nitrosyl chloride
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 N2 O3 113.138
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability