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

using model chemistry: MP4=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 MP4=FULL/6-311G**
 hartrees
Energy at 0K-572.786208
Energy at 298.15K-572.785597
HF Energy-572.211743
Nuclear repulsion energy77.378673
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 MP4=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' 1897 1824        
2 A' 573 551        
3 A' 326 314        

Unscaled Zero Point Vibrational Energy (zpe) 1398.1 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 1344.3 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 MP4=FULL/6-311G**
ABC
4.96557 0.18823 0.18136

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.509 -0.915 0.000
C2 0.000 0.857 0.000
O3 1.081 1.302 0.000

Atom - Atom Distances (Å)
  Cl1 C2 O3
Cl11.84382.7284
C21.84381.1690
O32.72841.1690

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 128.412
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability