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

using model chemistry: MP3=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 MP3=FULL/6-31G*
 hartrees
Energy at 0K-996.402448
Energy at 298.15K-996.404578
HF Energy-995.825508
Nuclear repulsion energy189.750498
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=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 3243 3043 1.90      
2 A1 1731 1624 54.85      
3 A1 1459 1369 0.04      
4 A1 629 590 14.13      
5 A1 313 293 0.13      
6 A2 718 674 0.00      
7 B1 912 856 53.32      
8 B1 480 450 3.00      
9 B2 3340 3134 0.00      
10 B2 1156 1085 100.22      
11 B2 839 787 67.66      
12 B2 389 365 0.38      

Unscaled Zero Point Vibrational Energy (zpe) 7603.9 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 7134.7 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 MP3=FULL/6-31G*
ABC
0.24942 0.11236 0.07746

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.724
C2 0.000 0.000 0.401
H3 0.000 0.937 2.259
H4 0.000 -0.937 2.259
Cl5 0.000 1.468 -0.508
Cl6 0.000 -1.468 -0.508

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.32331.07831.07832.67192.6719
C21.32332.08022.08021.72681.7268
H31.07832.08021.87352.81713.6656
H41.07832.08021.87353.66562.8171
Cl52.67191.72682.81713.66562.9361
Cl62.67191.72683.66562.81712.9361

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 119.689 C2 C1 H4 119.689
H3 C1 H4 120.621 Cl5 C2 Cl6 116.460
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability