return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-476.009705
Energy at 298.15K-476.013350
HF Energy-475.588362
Nuclear repulsion energy93.259597
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 MP2/6-311G**
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' 3288 3124 6.59      
2 A' 3217 3057 3.70      
3 A' 3185 3026 2.05      
4 A' 2795 2656 2.73      
5 A' 1650 1568 32.13      
6 A' 1438 1366 8.53      
7 A' 1315 1250 1.02      
8 A' 1093 1039 29.55      
9 A' 918 872 6.14      
10 A' 727 690 16.96      
11 A' 383 364 4.24      
12 A" 991 942 30.54      
13 A" 840 798 40.30      
14 A" 588 559 14.69      
15 A" 241 229 17.13      

Unscaled Zero Point Vibrational Energy (zpe) 11333.7 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 10769.3 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 MP2/6-311G**
ABC
1.67515 0.19353 0.17349

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.299 1.092 0.000
C2 0.000 0.762 0.000
S3 -0.698 -0.852 0.000
H4 2.085 0.344 0.000
H5 1.591 2.136 0.000
H6 -0.764 1.534 0.000
H7 0.466 -1.508 0.000

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7
C11.34032.78741.08541.08392.11002.7309
C21.34031.75862.12682.10231.08652.3176
S32.78741.75863.02973.76432.38721.3361
H41.08542.12683.02971.85883.08812.4607
H51.08392.10233.76431.85882.43113.8142
H62.11001.08652.38723.08812.43113.2818
H72.73092.31761.33612.46073.81423.2818

picture of Ethenethiol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 S3 127.661 C1 C2 H6 120.436
C2 C1 H4 122.158 C2 C1 H5 119.906
C2 S3 H7 96.024 S3 C2 H6 111.903
H4 C1 H5 117.935
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability