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: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-572.576357
Energy at 298.15K-572.575838
HF Energy-572.158332
Nuclear repulsion energy78.360506
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 MP2/6-31G*
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' 1996 1883 526.94      
2 A' 646 609 148.31      
3 A' 380 359 32.77      

Unscaled Zero Point Vibrational Energy (zpe) 1511.4 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 1425.3 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 MP2/6-31G*
ABC
5.08072 0.19399 0.18685

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.512 -0.893 0.000
C2 0.000 0.829 0.000
O3 1.087 1.276 0.000

Atom - Atom Distances (Å)
  Cl1 C2 O3
Cl11.79682.6944
C21.79681.1754
O32.69441.1754

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 128.855
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability