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

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-996.010453
Energy at 298.15K-996.012281
HF Energy-995.727894
Nuclear repulsion energy181.194644
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/SDD
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 3170 3060 0.17      
2 A1 1610 1554 69.00      
3 A1 1436 1386 2.18      
4 A1 528 509 11.16      
5 A1 277 267 0.36      
6 A2 682 658 0.00      
7 B1 819 790 77.72      
8 B1 397 383 2.02      
9 B2 3292 3178 1.19      
10 B2 1111 1072 92.60      
11 B2 722 697 65.40      
12 B2 358 345 0.20      

Unscaled Zero Point Vibrational Energy (zpe) 7200.2 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 6950.4 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/SDD
ABC
0.23157 0.10088 0.07027

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.808
C2 0.000 0.000 0.450
H3 0.000 0.940 2.363
H4 0.000 -0.940 2.363
Cl5 0.000 1.537 -0.538
Cl6 0.000 -1.537 -0.538

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.35801.09121.09122.80482.8048
C21.35802.13112.13111.82751.8275
H31.09122.13111.87932.96163.8144
H41.09122.13111.87933.81442.9616
Cl52.80481.82752.96163.81443.0750
Cl62.80481.82753.81442.96163.0750

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 122.722 C1 C2 Cl6 122.722
C2 C1 H3 120.556 C2 C1 H4 120.556
H3 C1 H4 118.888 Cl5 C2 Cl6 114.556
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability