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

using model chemistry: CCSD=FULL/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=FULL/cc-pVTZ
 hartrees
Energy at 0K-996.763360
Energy at 298.15K-996.765506
HF Energy-995.930254
Nuclear repulsion energy190.553448
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=FULL/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 3231 3063 1.26      
2 A1 1711 1622 59.32      
3 A1 1439 1364 0.00      
4 A1 621 589 13.35      
5 A1 304 288 0.06      
6 A2 723 686 0.00      
7 B1 961 911 44.71      
8 B1 486 460 4.24      
9 B2 3307 3135 0.06      
10 B2 1142 1083 87.20      
11 B2 824 782 68.53      
12 B2 379 359 0.67      

Unscaled Zero Point Vibrational Energy (zpe) 7563.5 cm-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 7171.0 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=FULL/cc-pVTZ
ABC
0.25160 0.11326 0.07810

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.718
C2 0.000 0.000 0.400
H3 0.000 0.930 2.243
H4 0.000 -0.930 2.243
Cl5 0.000 1.466 -0.506
Cl6 0.000 -1.466 -0.506

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.31771.06811.06812.66292.6629
C21.31772.06462.06461.72281.7228
H31.06812.06461.85952.80073.6462
H41.06812.06461.85953.64622.8007
Cl52.66291.72282.80073.64622.9311
Cl62.66291.72283.64622.80072.9311

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 121.714 C1 C2 Cl6 121.714
C2 C1 H3 119.485 C2 C1 H4 119.485
H3 C1 H4 121.029 Cl5 C2 Cl6 116.573
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability