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

using model chemistry: MP2/aug-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 MP2/aug-cc-pVTZ
 hartrees
Energy at 0K-996.646185
Energy at 298.15K-996.648268
HF Energy-995.931170
Nuclear repulsion energy190.415804
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/aug-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 3204 3053 2.78      
2 A1 1645 1568 68.33      
3 A1 1403 1337 0.03      
4 A1 618 589 11.92      
5 A1 301 287 0.02      
6 A2 703 670 0.00      
7 B1 871 830 44.77      
8 B1 469 447 5.11      
9 B2 3314 3158 0.81      
10 B2 1110 1057 89.68      
11 B2 813 775 74.82      
12 B2 372 355 0.69      

Unscaled Zero Point Vibrational Energy (zpe) 7411.5 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 7062.5 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/aug-cc-pVTZ
ABC
0.24957 0.11363 0.07808

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.730
C2 0.000 0.000 0.398
H3 0.000 0.935 2.255
H4 0.000 -0.935 2.255
Cl5 0.000 1.464 -0.508
Cl6 0.000 -1.464 -0.508

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.33161.07281.07282.67442.6744
C21.33162.07902.07901.72191.7219
H31.07282.07901.87102.81343.6596
H41.07282.07901.87103.65962.8134
Cl52.67441.72192.81343.65962.9277
Cl62.67441.72193.65962.81342.9277

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 121.772 C1 C2 Cl6 121.772
C2 C1 H3 119.304 C2 C1 H4 119.304
H3 C1 H4 121.392 Cl5 C2 Cl6 116.455
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability