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

using model chemistry: QCISD(TQ)/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 QCISD(TQ)/cc-pVDZ
 hartrees
Energy at 0K-572.652658
Energy at 298.15K-572.651972
HF Energy-572.193024
Nuclear repulsion energy76.863799
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 QCISD(TQ)/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' 1952 1952        
2 A' 545 545        
3 A' 280 280        

Unscaled Zero Point Vibrational Energy (zpe) 1388.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1388.4 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 QCISD(TQ)/cc-pVDZ
ABC
5.04767 0.18460 0.17808

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.503 -0.931 0.000
C2 0.000 0.867 0.000
O3 1.070 1.328 0.000

Atom - Atom Distances (Å)
  Cl1 C2 O3
Cl11.86692.7524
C21.86691.1649
O32.75241.1649

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 128.940
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability