return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD(T)=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 CCSD(T)=FULL/cc-pVTZ
 hartrees
Energy at 0K-572.892190
Energy at 298.15K-572.891626
HF Energy-572.242386
Nuclear repulsion energy78.434103
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 CCSD(T)=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' 1924 1843        
2 A' 595 570        
3 A' 356 341        

Unscaled Zero Point Vibrational Energy (zpe) 1436.9 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 1376.6 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 CCSD(T)=FULL/cc-pVTZ
ABC
5.22769 0.19322 0.18633

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.502 -0.902 0.000
C2 0.000 0.835 0.000
O3 1.067 1.291 0.000

Atom - Atom Distances (Å)
  Cl1 C2 O3
Cl11.80792.6963
C21.80791.1604
O32.69631.1604

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 129.253
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability