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

using model chemistry: CCSD/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-996.668452
Energy at 298.15K-996.670563
HF Energy-995.929933
Nuclear repulsion energy189.929937
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/cc-pVTZ
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 3200 3012 1.17      
2 A1 1695 1595 58.03      
3 A1 1426 1342 0.00      
4 A1 616 580 13.49      
5 A1 301 283 0.06      
6 A2 714 672 0.00      
7 B1 919 865 44.78      
8 B1 473 445 3.87      
9 B2 3300 3106 0.05      
10 B2 1131 1065 86.80      
11 B2 820 772 69.58      
12 B2 376 354 0.61      

Unscaled Zero Point Vibrational Energy (zpe) 7485.8 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 7045.7 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 CCSD/cc-pVTZ
ABC
0.24980 0.11258 0.07760

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.725
C2 0.000 0.000 0.401
H3 0.000 0.933 2.253
H4 0.000 -0.933 2.253
Cl5 0.000 1.469 -0.508
Cl6 0.000 -1.469 -0.508

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.32421.07221.07222.67252.6725
C21.32422.07392.07391.72731.7273
H31.07222.07391.86632.81193.6594
H41.07222.07391.86633.65942.8119
Cl52.67251.72732.81193.65942.9387
Cl62.67251.72733.65942.81192.9387

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 121.718 C1 C2 Cl6 121.718
C2 C1 H3 119.501 C2 C1 H4 119.501
H3 C1 H4 120.998 Cl5 C2 Cl6 116.563
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability