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 CCl2 (dichloromethylene)

using model chemistry: CID/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 CID/6-311G*
 hartrees
Energy at 0K-957.147309
Energy at 298.15K-957.146829
Nuclear repulsion energy117.507937
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 CID/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 781 726 43.59      
2 A1 357 332 0.25      
3 B2 818 760 459.73      

Unscaled Zero Point Vibrational Energy (zpe) 978.3 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 908.9 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 CID/6-311G*
ABC
1.71964 0.12218 0.11407

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.832
Cl2 0.000 1.405 -0.147
Cl3 0.000 -1.405 -0.147

Atom - Atom Distances (Å)
  C1 Cl2 Cl3
C11.71171.7117
Cl21.71172.8092
Cl31.71172.8092

picture of dichloromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 C1 Cl3 110.284
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability