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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-991.682467
Energy at 298.15K-991.684553
HF Energy-991.235159
Nuclear repulsion energy188.100686
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 MP2/3-21G*
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 3209 3053 2.28      
2 A1 1653 1572 49.46      
3 A1 1490 1418 1.33      
4 A1 588 559 13.62      
5 A1 302 287 0.16      
6 A2 723 687 0.00      
7 B1 942 896 63.97      
8 B1 470 447 3.74      
9 B2 3306 3145 0.05      
10 B2 1164 1107 86.22      
11 B2 774 736 86.19      
12 B2 392 373 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 7505.7 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 7140.1 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 MP2/3-21G*
ABC
0.24494 0.11038 0.07609

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.760
C2 0.000 0.000 0.425
H3 0.000 0.932 2.313
H4 0.000 -0.932 2.313
Cl5 0.000 1.469 -0.522
Cl6 0.000 -1.469 -0.522

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.33531.08331.08332.71392.7139
C21.33532.10532.10531.74771.7477
H31.08332.10531.86382.88473.7146
H41.08332.10531.86383.71462.8847
Cl52.71391.74772.88473.71462.9385
Cl62.71391.74773.71462.88472.9385

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 122.788 C1 C2 Cl6 122.788
C2 C1 H3 120.661 C2 C1 H4 120.661
H3 C1 H4 118.677 Cl5 C2 Cl6 114.424
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability