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All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-475.977322
Energy at 298.15K-475.980996
HF Energy-475.570424
Nuclear repulsion energy92.640234
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/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 A' 3303 3147 4.80      
2 A' 3225 3072 2.95      
3 A' 3194 3042 1.75      
4 A' 2770 2639 2.54      
5 A' 1656 1577 31.07      
6 A' 1425 1357 7.80      
7 A' 1299 1237 1.57      
8 A' 1083 1032 20.87      
9 A' 896 853 4.74      
10 A' 721 687 16.91      
11 A' 378 360 3.90      
12 A" 992 945 24.91      
13 A" 862 821 35.08      
14 A" 599 570 11.23      
15 A" 265 253 16.93      

Unscaled Zero Point Vibrational Energy (zpe) 11333.4 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 10795.1 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/cc-pVDZ
ABC
1.64973 0.19121 0.17135

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.307 1.099 0.000
C2 0.000 0.766 0.000
S3 -0.703 -0.857 0.000
H4 2.101 0.344 0.000
H5 1.600 2.152 0.000
H6 -0.772 1.545 0.000
H7 0.471 -1.523 0.000

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7
C11.34892.80421.09501.09352.12662.7516
C21.34891.76832.14262.11721.09682.3366
S32.80421.76833.04963.78912.40291.3494
H41.09502.14263.04961.87633.11362.4780
H51.09352.11723.78911.87632.44853.8446
H62.12661.09682.40293.11362.44853.3101
H72.75162.33661.34942.47803.84463.3101

picture of Ethenethiol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 S3 127.693 C1 C2 H6 120.450
C2 C1 H4 122.148 C2 C1 H5 119.816
C2 S3 H7 96.160 S3 C2 H6 111.857
H4 C1 H5 118.036
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability