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All results from a given calculation for CH2CCl2 (Ethene, 1,1-dichloro-)

using model chemistry: MP2/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-42.018206
Energy at 298.15K-42.020185
HF Energy-41.479357
Nuclear repulsion energy53.793160
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/CEP-121G*
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 3205 3053 1.24      
2 A1 1633 1556 68.31      
3 A1 1421 1354 1.31      
4 A1 614 585 13.91      
5 A1 300 286 0.06      
6 A2 690 658 0.00      
7 B1 756 720 70.96      
8 B1 415 395 1.26      
9 B2 3322 3165 0.00      
10 B2 1125 1072 118.54      
11 B2 827 788 76.39      
12 B2 375 358 0.40      

Unscaled Zero Point Vibrational Energy (zpe) 7341.3 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 6994.8 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/CEP-121G*
ABC
0.24502 0.11043 0.07612

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.764
C2 0.000 0.000 0.418
H3 0.000 0.938 2.307
H4 0.000 -0.938 2.307
Cl5 0.000 1.469 -0.521
Cl6 0.000 -1.469 -0.521

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.34581.08401.08402.71602.7160
C21.34582.10912.10911.74321.7432
H31.08402.10911.87632.87713.7134
H41.08402.10911.87633.71342.8771
Cl52.71601.74322.87713.71342.9376
Cl62.71601.74323.71342.87712.9376

picture of Ethene, 1,1-dichloro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 122.587 C1 C2 Cl6 122.587
C2 C1 H3 120.069 C2 C1 H4 120.069
H3 C1 H4 119.862 Cl5 C2 Cl6 114.826
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability