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All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: MP2/STO-3G

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/STO-3G
 hartrees
Energy at 0K-470.404720
Energy at 298.15K-470.408432
HF Energy-470.253375
Nuclear repulsion energy92.402315
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/STO-3G
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' 3608 3146 0.39      
2 A' 3505 3056 2.11      
3 A' 3452 3010 9.81      
4 A' 3084 2689 20.26      
5 A' 1787 1558 6.06      
6 A' 1593 1389 9.93      
7 A' 1426 1243 1.65      
8 A' 1224 1067 18.54      
9 A' 1045 912 2.95      
10 A' 820 715 6.22      
11 A' 407 355 1.93      
12 A" 1129 984 6.07      
13 A" 946 825 14.69      
14 A" 638 556 1.58      
15 A" 337 294 10.53      

Unscaled Zero Point Vibrational Energy (zpe) 12499.6 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 10898.4 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/STO-3G
ABC
1.62422 0.19091 0.17083

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.315 1.084 0.000
C2 0.000 0.774 0.000
S3 -0.711 -0.855 0.000
H4 2.098 0.314 0.000
H5 1.651 2.129 0.000
H6 -0.747 1.583 0.000
H7 0.479 -1.495 0.000

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7
C11.35102.80411.09851.09722.12142.7107
C21.35101.77722.14792.13551.10142.3187
S32.80411.77723.04213.80512.43871.3510
H41.09852.14793.04211.86933.11542.4269
H51.09722.13553.80511.86932.45893.8080
H62.12141.10142.43873.11542.45893.3133
H72.71072.31871.35102.42693.80803.3133

picture of Ethenethiol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 S3 126.840 C1 C2 H6 119.428
C2 C1 H4 122.195 C2 C1 H5 121.091
C2 S3 H7 94.688 S3 C2 H6 113.732
H4 C1 H5 116.714
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability