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

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/6-311G**
 hartrees
Energy at 0K-573.295565
Energy at 298.15K-573.294956
HF Energy-573.118897
Nuclear repulsion energy77.756363
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 B2PLYP=FULL/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' 1933 1933 348.80      
2 A' 580 580 94.78      
3 A' 324 324 45.37      

Unscaled Zero Point Vibrational Energy (zpe) 1418.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1418.1 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 B2PLYP=FULL/6-311G**
ABC
5.08556 0.18951 0.18271

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.502 -0.915 0.000
C2 0.000 0.855 0.000
O3 1.067 1.304 0.000

Atom - Atom Distances (Å)
  Cl1 C2 O3
Cl11.83992.7179
C21.83991.1577
O32.71791.1577

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 128.666
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability