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: MP3/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 MP3/cc-pVDZ
 hartrees
Energy at 0K-572.627281
Energy at 298.15K-572.626727
HF Energy-572.194391
Nuclear repulsion energy78.171554
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/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' 2050 1943 458.96      
2 A' 611 579 107.28      
3 A' 358 339 38.48      

Unscaled Zero Point Vibrational Energy (zpe) 1509.0 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 1430.4 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 MP3/cc-pVDZ
ABC
5.16681 0.19163 0.18478

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.501 -0.909 0.000
C2 0.000 0.846 0.000
O3 1.064 1.297 0.000

Atom - Atom Distances (Å)
  Cl1 C2 O3
Cl11.82462.7044
C21.82461.1557
O32.70441.1557

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 128.910
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability