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All results from a given calculation for ClCO (carbonyl monochloride)

using model chemistry: CCD/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-572.663157
Energy at 298.15K-572.662563
HF Energy-572.202964
Nuclear repulsion energy77.752740
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/aug-cc-pVDZ
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' 1984 1913 459.68      
2 A' 586 565 107.69      
3 A' 332 320 48.20      

Unscaled Zero Point Vibrational Energy (zpe) 1450.6 cm-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 1399.1 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 CCD/aug-cc-pVDZ
ABC
5.13787 0.18943 0.18269

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.502 -0.915 0.000
C2 0.000 0.850 0.000
O3 1.067 1.306 0.000

Atom - Atom Distances (Å)
  Cl1 C2 O3
Cl11.83522.7199
C21.83521.1608
O32.71991.1608

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 129.023
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability