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All results from a given calculation for CCl2O (Phosgene)

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 C2V 1A1
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-1032.248262
Energy at 298.15K-1032.248821
HF Energy-1031.676768
Nuclear repulsion energy191.141230
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 A1 1842 1725 269.29      
2 A1 590 553 22.65      
3 A1 319 299 0.00      
4 B1 595 558 8.25      
5 B2 888 831 519.62      
6 B2 455 426 0.55      

Unscaled Zero Point Vibrational Energy (zpe) 2344.5 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 2195.6 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 MP2/6-31G**
ABC
0.26105 0.11491 0.07979

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.685
C2 0.000 0.000 0.490
Cl3 0.000 1.448 -0.483
Cl4 0.000 -1.448 -0.483

Atom - Atom Distances (Å)
  O1 C2 Cl3 Cl4
O11.19492.60692.6069
C21.19491.74471.7447
Cl32.60691.74472.8967
Cl42.60691.74472.8967

picture of Phosgene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 Cl3 123.886 O1 C2 Cl4 123.886
Cl3 C2 Cl4 112.229
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability