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All results from a given calculation for CH2CHSH (Ethenethiol)

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-23.373513
Energy at 298.15K-23.377000
HF Energy-23.139704
Nuclear repulsion energy34.372962
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' 3205 3128 21.18      
2 A' 3157 3081 4.62      
3 A' 3092 3017 5.66      
4 A' 2517 2457 21.79      
5 A' 1591 1553 24.51      
6 A' 1435 1401 13.44      
7 A' 1313 1281 1.96      
8 A' 1080 1054 26.39      
9 A' 877 856 9.19      
10 A' 651 635 12.87      
11 A' 366 357 3.48      
12 A" 978 954 59.91      
13 A" 793 774 48.17      
14 A" 559 545 12.90      
15 A" 194 189 25.96      

Unscaled Zero Point Vibrational Energy (zpe) 10902.8 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 10641.1 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/CEP-121G
ABC
1.57927 0.17911 0.16087

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 1.325 1.153 0.000
C2 0.000 0.810 0.000
S3 -0.713 -0.899 0.000
H4 2.127 0.409 0.000
H5 1.614 2.207 0.000
H6 -0.792 1.563 0.000
H7 0.500 -1.578 0.000

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7
C11.36892.89191.09371.09262.15652.8531
C21.36891.85182.16492.13441.09262.4401
S32.89191.85183.12693.88052.46341.3895
H41.09372.16493.12691.86913.13902.5691
H51.09262.13443.88051.86912.49053.9455
H62.15651.09262.46343.13902.49053.3965
H72.85312.44011.38952.56913.94553.3965

picture of Ethenethiol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 S3 127.126 C1 C2 H6 121.944
C2 C1 H4 122.679 C2 C1 H5 119.827
C2 S3 H7 96.633 S3 C2 H6 110.930
H4 C1 H5 117.494
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability