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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-996.374377
Energy at 298.15K-996.376496
HF Energy-995.825418
Nuclear repulsion energy189.537104
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 MP3/6-31G*
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 3245 3045 1.89      
2 A1 1728 1622 54.59      
3 A1 1456 1367 0.06      
4 A1 627 589 14.21      
5 A1 312 292 0.13      
6 A2 714 670 0.00      
7 B1 904 849 53.36      
8 B1 477 447 2.87      
9 B2 3341 3136 0.00      
10 B2 1153 1082 101.28      
11 B2 837 785 67.68      
12 B2 388 364 0.38      

Unscaled Zero Point Vibrational Energy (zpe) 7589.8 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 7123.8 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 MP3/6-31G*
ABC
0.24900 0.11205 0.07728

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.747
C2 0.000 0.000 0.417
H3 0.000 0.932 2.297
H4 0.000 -0.932 2.297
Cl5 0.000 1.458 -0.517
Cl6 0.000 -1.458 -0.517

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.32931.08291.08292.69252.6925
C21.32932.09852.09851.73171.7317
H31.08292.09851.86482.86293.6925
H41.08292.09851.86483.69252.8629
Cl52.69251.73172.86293.69252.9162
Cl62.69251.73173.69252.86292.9162

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 122.648 C1 C2 Cl6 122.648
C2 C1 H3 120.567 C2 C1 H4 120.567
H3 C1 H4 118.866 Cl5 C2 Cl6 114.704
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability