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

using model chemistry: CCSD/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 CCSD/6-31G*
 hartrees
Energy at 0K-996.380693
Energy at 298.15K-996.382793
HF Energy-995.825156
Nuclear repulsion energy189.263911
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 CCSD/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 3213 3034 0.71      
2 A1 1710 1615 47.21      
3 A1 1446 1366 0.03      
4 A1 622 588 13.97      
5 A1 309 292 0.14      
6 A2 709 669 0.00      
7 B1 904 854 50.04      
8 B1 470 444 2.83      
9 B2 3309 3124 0.08      
10 B2 1147 1083 97.47      
11 B2 833 787 65.36      
12 B2 385 364 0.36      

Unscaled Zero Point Vibrational Energy (zpe) 7528.7 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 7109.3 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 CCSD/6-31G*
ABC
0.24801 0.11182 0.07707

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.731
C2 0.000 0.000 0.401
H3 0.000 0.938 2.267
H4 0.000 -0.938 2.267
Cl5 0.000 1.472 -0.510
Cl6 0.000 -1.472 -0.510

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.33011.08001.08002.68122.6812
C21.33012.08802.08801.73091.7309
H31.08002.08801.87592.82743.6764
H41.08002.08801.87593.67642.8274
Cl52.68121.73092.82743.67642.9434
Cl62.68121.73093.67642.82742.9434

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 121.760 C1 C2 Cl6 121.760
C2 C1 H3 119.718 C2 C1 H4 119.718
H3 C1 H4 120.563 Cl5 C2 Cl6 116.480
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability