return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for ClCO (carbonyl monochloride)

using model chemistry: CCD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCD/6-311G*
 hartrees
Energy at 0K-572.667813
Energy at 298.15K-572.667215
HF Energy-572.214256
Nuclear repulsion energy78.330766
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 CCD/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 2034 1943 453.19      
2 A' 585 559 100.76      
3 A' 333 318 55.02      

Unscaled Zero Point Vibrational Energy (zpe) 1476.2 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 1409.9 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 CCD/6-311G*
ABC
5.09185 0.19270 0.18567

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.501 -0.906 0.000
C2 0.000 0.849 0.000
O3 1.064 1.288 0.000

Atom - Atom Distances (Å)
  Cl1 C2 O3
Cl11.82562.6955
C21.82561.1512
O32.69551.1512

picture of carbonyl monochloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 C2 O3 128.343
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability