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All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: MP2=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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-475.972013
Energy at 298.15K-475.975721
HF Energy-475.550459
Nuclear repulsion energy93.418888
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=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' 3354 3134 6.70      
2 A' 3281 3066 4.15      
3 A' 3248 3035 2.00      
4 A' 2833 2647 6.64      
5 A' 1694 1583 23.48      
6 A' 1477 1380 8.19      
7 A' 1345 1257 1.01      
8 A' 1119 1045 26.59      
9 A' 935 873 6.90      
10 A' 733 685 14.91      
11 A' 389 364 4.07      
12 A" 1020 953 24.88      
13 A" 880 823 36.79      
14 A" 611 571 10.82      
15 A" 261 244 18.29      

Unscaled Zero Point Vibrational Energy (zpe) 11590.5 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 10830.1 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=FULL/6-31G**
ABC
1.68610 0.19387 0.17388

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.295 1.094 0.000
C2 0.000 0.762 0.000
S3 -0.696 -0.852 0.000
H4 2.080 0.352 0.000
H5 1.587 2.132 0.000
H6 -0.762 1.529 0.000
H7 0.461 -1.510 0.000

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7
C11.33682.78431.08011.07852.10272.7338
C21.33681.75822.12042.09661.08142.3184
S32.78431.75823.02673.75762.38261.3312
H41.08012.12043.02671.84663.07662.4677
H51.07852.09663.75761.84662.42553.8118
H62.10271.08142.38263.07662.42553.2762
H72.73382.31841.33122.46773.81183.2762

picture of Ethenethiol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 S3 127.688 C1 C2 H6 120.446
C2 C1 H4 122.288 C2 C1 H5 120.090
C2 S3 H7 96.274 S3 C2 H6 111.866
H4 C1 H5 117.622
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability