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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-41.662485
Energy at 298.15K-41.664384
HF Energy-41.395419
Nuclear repulsion energy52.080486
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 3123 3048 0.16      
2 A1 1593 1555 63.86      
3 A1 1430 1396 2.42      
4 A1 544 531 10.88      
5 A1 281 274 0.27      
6 A2 676 660 0.00      
7 B1 804 785 72.28      
8 B1 412 402 3.44      
9 B2 3244 3167 1.00      
10 B2 1115 1088 97.66      
11 B2 752 734 71.63      
12 B2 359 351 0.35      

Unscaled Zero Point Vibrational Energy (zpe) 7165.6 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 6993.7 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/CEP-121G
ABC
0.23082 0.10151 0.07050

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 1.812
C2 0.000 0.000 0.451
H3 0.000 0.942 2.362
H4 0.000 -0.942 2.362
Cl5 0.000 1.533 -0.538
Cl6 0.000 -1.533 -0.538

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.36111.09021.09022.80622.8062
C21.36112.13022.13021.82441.8244
H31.09022.13021.88312.96003.8123
H41.09022.13021.88313.81232.9600
Cl52.80621.82442.96003.81233.0653
Cl62.80621.82443.81232.96003.0653

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 122.849 C1 C2 Cl6 122.849
C2 C1 H3 120.276 C2 C1 H4 120.276
H3 C1 H4 119.448 Cl5 C2 Cl6 114.302
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability