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

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-996.399728
Energy at 298.15K-996.401779
HF Energy-995.824571
Nuclear repulsion energy188.766799
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 MP4/6-31G*
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 3200 3055        
2 A1 1661 1586        
3 A1 1431 1366        
4 A1 611 583        
5 A1 306 292        
6 A2 695 664        
7 B1 863 824        
8 B1 463 442        
9 B2 3299 3150        
10 B2 1128 1077        
11 B2 816 779        
12 B2 378 361        

Unscaled Zero Point Vibrational Energy (zpe) 7426.0 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 7090.3 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 MP4/6-31G*
ABC
0.24639 0.11130 0.07667

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.757
C2 0.000 0.000 0.417
H3 0.000 0.936 2.308
H4 0.000 -0.936 2.308
Cl5 0.000 1.463 -0.519
Cl6 0.000 -1.463 -0.519

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.33991.08631.08632.70602.7060
C21.33992.11012.11011.73711.7371
H31.08632.11011.87212.87643.7083
H41.08632.11011.87213.70832.8764
Cl52.70601.73712.87643.70832.9260
Cl62.70601.73713.70832.87642.9260

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 122.627 C1 C2 Cl6 122.627
C2 C1 H3 120.494 C2 C1 H4 120.494
H3 C1 H4 119.012 Cl5 C2 Cl6 114.747
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability