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

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*
 hartrees
Energy at 0K-996.571684
Energy at 298.15K-996.573797
HF Energy-995.888368
Nuclear repulsion energy189.945380
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=FULL/6-311G*
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 3214 3044 2.18      
2 A1 1664 1576 68.19      
3 A1 1434 1358 0.31      
4 A1 623 590 12.99      
5 A1 316 299 0.00      
6 A2 703 666 0.00      
7 B1 858 813 63.02      
8 B1 474 449 6.57      
9 B2 3325 3149 0.05      
10 B2 1136 1076 114.19      
11 B2 834 790 78.66      
12 B2 387 366 0.40      

Unscaled Zero Point Vibrational Energy (zpe) 7483.5 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 7087.6 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=FULL/6-311G*
ABC
0.24988 0.11260 0.07762

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.746
C2 0.000 0.000 0.412
H3 0.000 0.934 2.291
H4 0.000 -0.934 2.291
Cl5 0.000 1.454 -0.516
Cl6 0.000 -1.454 -0.516

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.33401.08181.08182.68882.6888
C21.33402.09872.09871.72501.7250
H31.08182.09871.86892.85443.6857
H41.08182.09871.86893.68572.8544
Cl52.68881.72502.85443.68572.9090
Cl62.68881.72503.68572.85442.9090

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 122.523 C1 C2 Cl6 122.523
C2 C1 H3 120.260 C2 C1 H4 120.260
H3 C1 H4 119.480 Cl5 C2 Cl6 114.954
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability