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

using model chemistry: QCISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/3-21G
 hartrees
Energy at 0K-991.323582
Energy at 298.15K-991.325490
HF Energy-991.013718
Nuclear repulsion energy181.573316
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 QCISD/3-21G
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 3162 3065 1.30      
2 A1 1683 1631 37.63      
3 A1 1484 1438 0.03      
4 A1 519 503 12.05      
5 A1 258 250 0.56      
6 A2 711 689 0.00      
7 B1 982 951 54.24      
8 B1 431 418 4.58      
9 B2 3250 3150 0.13      
10 B2 1151 1115 85.06      
11 B2 715 693 78.83      
12 B2 363 352 0.32      

Unscaled Zero Point Vibrational Energy (zpe) 7353.7 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 7127.2 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 QCISD/3-21G
ABC
0.23414 0.10081 0.07047

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.792
C2 0.000 0.000 0.464
H3 0.000 0.933 2.349
H4 0.000 -0.933 2.349
Cl5 0.000 1.538 -0.536
Cl6 0.000 -1.538 -0.536

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.32731.08681.08682.79012.7901
C21.32732.10272.10271.83501.8350
H31.08682.10271.86632.94773.7987
H41.08682.10271.86633.79872.9477
Cl52.79011.83502.94773.79873.0763
Cl62.79011.83503.79872.94773.0763

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 123.045 C1 C2 Cl6 123.045
C2 C1 H3 120.836 C2 C1 H4 120.836
H3 C1 H4 118.329 Cl5 C2 Cl6 113.911
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability