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

using model chemistry: MP2=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 MP2=FULL/6-311G**
 hartrees
Energy at 0K-572.746768
Energy at 298.15K-572.746249
HF Energy-572.212966
Nuclear repulsion energy78.597103
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 MP2=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' 1975 1874 482.62      
2 A' 633 601 143.36      
3 A' 378 359 37.62      

Unscaled Zero Point Vibrational Energy (zpe) 1493.5 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 1416.8 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 MP2=FULL/6-311G**
ABC
5.12980 0.19474 0.18761

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.506 -0.895 0.000
C2 0.000 0.833 0.000
O3 1.075 1.277 0.000

Atom - Atom Distances (Å)
  Cl1 C2 O3
Cl11.80052.6867
C21.80051.1635
O32.68671.1635

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 128.756
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability