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All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: MP2/CEP-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/CEP-31G
 hartrees
Energy at 0K-23.340255
Energy at 298.15K-23.343759
HF Energy-23.129802
Nuclear repulsion energy34.135114
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-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' 3257 3147 33.10      
2 A' 3207 3099 8.83      
3 A' 3147 3041 9.40      
4 A' 2527 2442 41.30      
5 A' 1611 1556 21.38      
6 A' 1436 1388 11.94      
7 A' 1310 1266 2.97      
8 A' 1071 1035 28.99      
9 A' 883 853 11.16      
10 A' 653 631 14.71      
11 A' 361 349 3.85      
12 A" 973 941 70.95      
13 A" 812 785 65.28      
14 A" 567 547 12.87      
15 A" 222 215 33.01      

Unscaled Zero Point Vibrational Energy (zpe) 11017.7 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 10646.4 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/CEP-31G
ABC
1.54665 0.17738 0.15913

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.351 1.144 0.000
C2 0.000 0.812 0.000
S3 -0.724 -0.895 0.000
H4 2.151 0.389 0.000
H5 1.644 2.206 0.000
H6 -0.788 1.581 0.000
H7 0.475 -1.590 0.000

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7
C11.39082.90891.10081.10192.18232.8702
C21.39081.85402.19272.15581.10092.4478
S32.90891.85403.14923.90202.47681.3859
H41.10082.19273.14921.88673.17162.5931
H51.10192.15583.90201.88672.51083.9715
H62.18231.10092.47683.17162.51083.4127
H72.87022.44781.38592.59313.97153.4127

picture of Ethenethiol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 S3 126.812 C1 C2 H6 121.855
C2 C1 H4 122.866 C2 C1 H5 119.273
C2 S3 H7 97.083 S3 C2 H6 111.333
H4 C1 H5 117.860
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability