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

using model chemistry: MP3=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP3=FULL/cc-pVTZ
 hartrees
Energy at 0K-572.857404
Energy at 298.15K-572.856907
HF Energy-572.243618
Nuclear repulsion energy79.388549
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 MP3=FULL/cc-pVTZ
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' 2052 1913 466.25      
2 A' 638 595 123.21      
3 A' 396 369 28.96      

Unscaled Zero Point Vibrational Energy (zpe) 1542.9 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 1438.9 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 MP3=FULL/cc-pVTZ
ABC
5.39215 0.19784 0.19084

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.496 -0.891 0.000
C2 0.000 0.823 0.000
O3 1.054 1.277 0.000

Atom - Atom Distances (Å)
  Cl1 C2 O3
Cl11.78452.6652
C21.78451.1474
O32.66521.1474

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 129.459
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability