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All results from a given calculation for C2H3Cl (Ethene, chloro-)

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-537.104284
Energy at 298.15K-537.107004
HF Energy-536.880155
Nuclear repulsion energy85.926827
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 MP2/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3296 3153 6.09      
2 A' 3277 3136 1.78      
3 A' 3191 3053 0.29      
4 A' 1662 1590 38.73      
5 A' 1467 1404 10.62      
6 A' 1336 1279 21.00      
7 A' 1074 1027 13.66      
8 A' 655 626 32.30      
9 A' 390 373 0.64      
10 A" 999 956 71.27      
11 A" 950 909 20.17      
12 A" 632 605 11.84      

Unscaled Zero Point Vibrational Energy (zpe) 9464.8 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 9055.9 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 MP2/6-31G
ABC
1.83468 0.18545 0.16842

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.810 0.000
C2 1.311 1.098 0.000
Cl3 -0.633 -0.909 0.000
H4 -0.808 1.534 0.000
H5 2.080 0.330 0.000
H6 1.633 2.138 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 H6
C11.34171.83231.08432.13452.1044
C21.34172.79402.16261.08711.0886
Cl31.83232.79402.44912.98243.7972
H41.08432.16262.44913.12842.5143
H52.13451.08712.98243.12841.8624
H62.10441.08863.79722.51431.8624

picture of Ethene, chloro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 122.655 C1 C2 H6 119.609
C2 C1 Cl3 122.597 C2 C1 H4 125.772
Cl3 C1 H4 111.631 H5 C2 H6 117.736
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability