National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 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
 hartrees
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
ABC
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
Cl11.75922.48512.4851
N21.75921.16401.1640
O32.48511.16402.1113
O42.48511.16402.1113

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
CHELPG        
AIM 0.000 0.000 -0.636 0.636

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -27.136 0.000 0.000
y 0.000 -31.311 0.000
z 0.000 0.000 -28.105
Traceless
 xyz
x 2.572 0.000 0.000
y 0.000 -3.691 0.000
z 0.000 0.000 1.119
Polar
3z2-r22.237
x2-y24.175
xy0.000
xz0.000
yz0.000

Polarizabilities
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