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

using model chemistry: MP2=FULL/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2=FULL/cc-pV(T+d)Z
 hartrees
Energy at 0K-996.873896
Energy at 298.15K-996.876034
Nuclear repulsion energy191.323952
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 MP2=FULL/cc-pV(T+d)Z
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 3240 3072 2.75      
2 A1 1665 1579 68.89      
3 A1 1421 1347 0.11      
4 A1 626 593 12.65      
5 A1 306 290 0.03      
6 A2 716 678 0.00      
7 B1 919 872 48.07      
8 B1 491 466 4.51      
9 B2 3329 3156 0.62      
10 B2 1125 1066 95.86      
11 B2 823 780 72.40      
12 B2 377 358 0.79      

Unscaled Zero Point Vibrational Energy (zpe) 7518.8 cm-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 7128.6 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 MP2=FULL/cc-pV(T+d)Z
ABC
0.25238 0.11458 0.07880

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.738
C2 0.000 0.000 0.412
H3 0.000 0.931 2.273
H4 0.000 -0.931 2.273
Cl5 0.000 1.442 -0.513
Cl6 0.000 -1.442 -0.513

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.32631.07341.07342.67332.6733
C21.32632.08092.08091.71291.7129
H31.07342.08091.86142.83253.6593
H41.07342.08091.86143.65932.8325
Cl52.67331.71292.83253.65932.8836
Cl62.67331.71293.65932.83252.8836

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 122.680 C1 C2 Cl6 122.680
C2 C1 H3 119.885 C2 C1 H4 119.885
H3 C1 H4 120.230 Cl5 C2 Cl6 114.641
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability