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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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: MP2/cc-pV(T+d)Z

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/cc-pV(T+d)Z
 hartrees
Energy at 0K-664.484313
Energy at 298.15K 
Nuclear repulsion energy153.812667
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 MP2/cc-pV(T+d)Z
Rotational Constants (cm-1) from geometry optimized at MP2/cc-pV(T+d)Z
ABC
0.43902 0.16897 0.12201

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 1.275
N2 0.000 0.000 -0.615
O3 0.000 1.096 -1.085
O4 0.000 -1.096 -1.085

Atom - Atom Distances (Å)

  Cl1 N2 O3 O4
Cl11.88932.60182.6018
N21.88931.19241.1924
O32.60181.19242.1912
O42.60181.19242.1912

picture of Nitryl chloride
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 N2 O3 113.247 Cl1 N2 O4 113.247
O3 N2 O4 133.506
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability