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

using model chemistry: MP2/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-27.544958
Energy at 298.15K-27.547606
HF Energy-27.324868
Nuclear repulsion energy32.717099
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/CEP-121G
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' 3228 3151 9.92      
2 A' 3192 3116 5.80      
3 A' 3108 3033 1.12      
4 A' 1594 1555 44.45      
5 A' 1417 1383 14.72      
6 A' 1304 1273 15.90      
7 A' 1045 1020 17.12      
8 A' 664 648 28.95      
9 A' 378 369 0.51      
10 A" 953 930 77.23      
11 A" 812 793 33.29      
12 A" 585 571 9.81      

Unscaled Zero Point Vibrational Energy (zpe) 9139.9 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 8920.5 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/CEP-121G
ABC
1.79396 0.18402 0.16690

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.561 0.000
C2 1.340 0.320 0.000
Cl3 -1.239 -0.792 0.000
H4 -0.471 1.543 0.000
H5 1.753 -0.690 0.000
H6 2.031 1.166 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 H6
C11.36161.83441.08962.15312.1193
C21.36162.80862.18561.09091.0925
Cl31.83442.80862.45832.99333.8115
H41.08962.18562.45833.15142.5302
H52.15311.09092.99333.15141.8770
H62.11931.09253.81152.53021.8770

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 122.399 C1 C2 H6 119.040
C2 C1 Cl3 122.299 C2 C1 H4 125.800
Cl3 C1 H4 111.901 H5 C2 H6 118.561
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability