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

using model chemistry: B2PLYP=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-573.299895
Energy at 298.15K-573.299296
HF Energy-573.129378
Nuclear repulsion energy77.769399
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/TZVP
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' 1925 1837 356.16      
2 A' 584 557 99.66      
3 A' 331 316 43.31      

Unscaled Zero Point Vibrational Energy (zpe) 1419.9 cm-1
Scaled (by 0.9542) Zero Point Vibrational Energy (zpe) 1354.8 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/TZVP
ABC
5.14820 0.18937 0.18265

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.501 -0.916 0.000
C2 0.000 0.852 0.000
O3 1.065 1.308 0.000

Atom - Atom Distances (Å)
  Cl1 C2 O3
Cl11.83732.7197
C21.83731.1583
O32.71971.1583

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 129.011
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability