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All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-475.945972
Energy at 298.15K-475.949660
HF Energy-475.540982
Nuclear repulsion energy93.074407
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 MP3/6-31G*
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' 3305 3102 8.53      
2 A' 3251 3052 3.72      
3 A' 3215 3018 2.36      
4 A' 2754 2585 13.00      
5 A' 1719 1614 23.84      
6 A' 1479 1388 7.19      
7 A' 1352 1269 1.29      
8 A' 1121 1052 24.86      
9 A' 935 877 7.32      
10 A' 729 684 14.24      
11 A' 392 368 4.02      
12 A" 1012 950 27.00      
13 A" 892 837 40.99      
14 A" 610 573 11.80      
15 A" 251 236 19.65      

Unscaled Zero Point Vibrational Energy (zpe) 11508.5 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 10801.9 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 MP3/6-31G*
ABC
1.67107 0.19273 0.17280

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.293 1.100 0.000
C2 0.000 0.767 0.000
S3 -0.696 -0.857 0.000
H4 2.087 0.359 0.000
H5 1.590 2.143 0.000
H6 -0.770 1.533 0.000
H7 0.473 -1.521 0.000

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7
C11.33492.79021.08611.08442.10822.7463
C21.33491.76752.12652.10251.08622.3372
S32.79021.76753.03703.77182.39151.3447
H41.08612.12653.03701.85163.08922.4776
H51.08442.10253.77181.85162.43823.8305
H62.10821.08622.39153.08922.43823.2979
H72.74632.33721.34472.47763.83053.2979

picture of Ethenethiol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 S3 127.608 C1 C2 H6 120.760
C2 C1 H4 122.562 C2 C1 H5 120.344
C2 S3 H7 96.404 S3 C2 H6 111.631
H4 C1 H5 117.094
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability