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All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/6-31G**
 hartrees
Energy at 0K-476.534952
Energy at 298.15K-476.538653
HF Energy-476.395163
Nuclear repulsion energy93.116472
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 B2PLYP=FULL/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' 3296 3296 8.30      
2 A' 3233 3233 3.58      
3 A' 3200 3200 2.50      
4 A' 2745 2745 8.47      
5 A' 1684 1684 32.10      
6 A' 1458 1458 8.52      
7 A' 1330 1330 1.25      
8 A' 1104 1104 26.77      
9 A' 917 917 6.64      
10 A' 711 711 17.31      
11 A' 384 384 3.89      
12 A" 1008 1008 22.94      
13 A" 887 887 37.97      
14 A" 609 609 10.95      
15 A" 275 275 18.54      

Unscaled Zero Point Vibrational Energy (zpe) 11419.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11419.7 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 B2PLYP=FULL/6-31G**
ABC
1.68327 0.19241 0.17267

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.291 1.107 0.000
C2 0.000 0.765 0.000
S3 -0.694 -0.859 0.000
H4 2.086 0.372 0.000
H5 1.576 2.150 0.000
H6 -0.774 1.524 0.000
H7 0.468 -1.529 0.000

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7
C11.33492.79321.08291.08152.10622.7608
C21.33491.76652.12312.09781.08382.3415
S32.79321.76653.04063.76912.38491.3409
H41.08292.12313.04061.84933.08352.4966
H51.08152.09783.76911.84932.43173.8418
H62.10621.08382.38493.08352.43173.2960
H72.76082.34151.34092.49663.84183.2960

picture of Ethenethiol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 S3 127.931 C1 C2 H6 120.746
C2 C1 H4 122.491 C2 C1 H5 120.122
C2 S3 H7 96.835 S3 C2 H6 111.323
H4 C1 H5 117.387
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability