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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G*
 hartrees
Energy at 0K-996.372071
Energy at 298.15K-996.374188
HF Energy-995.825267
Nuclear repulsion energy189.966611
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/6-31G*
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 3244 3056 2.81      
2 A1 1689 1591 58.41      
3 A1 1451 1367 0.35      
4 A1 628 592 13.82      
5 A1 314 296 0.10      
6 A2 714 673 0.00      
7 B1 886 835 56.28      
8 B1 480 452 2.75      
9 B2 3349 3156 0.14      
10 B2 1145 1078 107.59      
11 B2 837 788 71.78      
12 B2 388 366 0.37      

Unscaled Zero Point Vibrational Energy (zpe) 7561.8 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 7124.7 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=FULL/6-31G*
ABC
0.24935 0.11281 0.07767

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.730
C2 0.000 0.000 0.399
H3 0.000 0.938 2.263
H4 0.000 -0.938 2.263
Cl5 0.000 1.466 -0.509
Cl6 0.000 -1.466 -0.509

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.33141.07851.07852.67602.6760
C21.33142.08652.08651.72381.7238
H31.07852.08651.87602.82113.6684
H41.07852.08651.87603.66842.8211
Cl52.67601.72382.82113.66842.9311
Cl62.67601.72383.66842.82112.9311

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 121.770 C1 C2 Cl6 121.770
C2 C1 H3 119.577 C2 C1 H4 119.577
H3 C1 H4 120.847 Cl5 C2 Cl6 116.460
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability