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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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 ClNO (Nitrosyl chloride)

using model chemistry: HF/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/cc-pVTZ
 hartrees
Energy at 0K-588.771487
Energy at 298.15K-588.767117
Nuclear repulsion energy87.706197
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' 2098 1909 1091.16
2 A' 667 607 193.70
3 A' 316 288 280.82

Unscaled Zero Point Vibrational Energy (zpe) 1540.5 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 1402.0 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
ABC
3.05786 0.20256 0.18997

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 -0.513 -0.906 0.000
N2 0.000 0.951 0.000
O3 1.090 1.094 0.000

Atom - Atom Distances (Å)

  Cl1 N2 O3
Cl11.92672.5638
N21.92671.0996
O32.56381.0996

picture of Nitrosyl chloride
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 N2 O3 112.948
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 -0.248 -0.230 -0.280 -0.226
2 N 0.225 0.184 0.926 0.173
3 O 0.023 0.046 -0.649 0.053

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

  x y z Total
  0.858 1.927 0.000 2.109
CHELPG        
AIM 1.401 -0.050 0.000 1.402

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -24.007 0.151 0.000
y 0.151 -22.673 0.000
z 0.000 0.000 -22.571
Traceless
 xyz
x -1.385 0.151 0.000
y 0.151 0.616 0.000
z 0.000 0.000 0.769
Polar
3z2-r21.538
x2-y2-1.334
xy0.151
xz0.000
yz0.000

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

  x y z
x 3.542 1.862 0.000
y 1.862 6.008 0.000
z 0.000 0.000 2.072

<r2> (averge value of r2) Å2

<r2> 58.273
(<r2>)1/2 7.634