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All results from a given calculation for CCl2O (Phosgene)

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*
 hartrees
Energy at 0K-1032.501095
Energy at 298.15K-1032.501652
HF Energy-1031.755282
Nuclear repulsion energy191.370044
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=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 A1 1852 1754 299.08      
2 A1 585 554 23.40      
3 A1 319 302 0.05      
4 B1 597 565 6.29      
5 B2 866 821 552.35      
6 B2 458 433 1.43      

Unscaled Zero Point Vibrational Energy (zpe) 2338.4 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 2214.7 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=FULL/6-311G*
ABC
0.26339 0.11458 0.07985

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.675
C2 0.000 0.000 0.493
Cl3 0.000 1.450 -0.481
Cl4 0.000 -1.450 -0.481

Atom - Atom Distances (Å)
  O1 C2 Cl3 Cl4
O11.18262.59902.5990
C21.18261.74711.7471
Cl32.59901.74712.9008
Cl42.59901.74712.9008

picture of Phosgene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 Cl3 123.885 O1 C2 Cl4 123.885
Cl3 C2 Cl4 112.230
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability