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

using model chemistry: MP2/aug-cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-996.454825
Energy at 298.15K-996.456893
Nuclear repulsion energy188.494781
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-pVDZ
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 3208 3076 2.23      
2 A1 1644 1577 69.49      
3 A1 1401 1343 0.09      
4 A1 610 585 12.56      
5 A1 302 290 0.02      
6 A2 697 668 0.00      
7 B1 878 842 45.63      
8 B1 456 437 5.25      
9 B2 3326 3189 0.38      
10 B2 1098 1053 91.58      
11 B2 808 775 77.31      
12 B2 376 361 0.52      

Unscaled Zero Point Vibrational Energy (zpe) 7401.2 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 7097.8 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-pVDZ
ABC
0.24465 0.11132 0.07651

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.765
C2 0.000 0.000 0.419
H3 0.000 0.946 2.308
H4 0.000 -0.946 2.308
Cl5 0.000 1.463 -0.521
Cl6 0.000 -1.463 -0.521

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.34561.09031.09032.71422.7142
C21.34562.11172.11171.73911.7391
H31.09032.11171.89152.87573.7152
H41.09032.11171.89153.71522.8757
Cl52.71421.73912.87573.71522.9254
Cl62.71421.73913.71522.87572.9254

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 122.746 C1 C2 Cl6 122.746
C2 C1 H3 119.839 C2 C1 H4 119.839
H3 C1 H4 120.321 Cl5 C2 Cl6 114.508
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability