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All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: CCSD/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 CCSD/6-311G*
 hartrees
Energy at 0K-476.009251
Energy at 298.15K-476.012881
HF Energy-475.577140
Nuclear repulsion energy92.924031
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 CCSD/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' 3243 3092 10.77      
2 A' 3184 3036 4.24      
3 A' 3151 3005 3.79      
4 A' 2616 2495 10.34      
5 A' 1677 1599 28.64      
6 A' 1449 1382 8.02      
7 A' 1330 1268 0.95      
8 A' 1108 1056 27.21      
9 A' 925 882 6.87      
10 A' 718 684 15.64      
11 A' 387 369 4.14      
12 A" 983 937 31.77      
13 A" 859 819 45.26      
14 A" 590 563 15.86      
15 A" 230 220 19.59      

Unscaled Zero Point Vibrational Energy (zpe) 11225.0 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 10703.1 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 CCSD/6-311G*
ABC
1.66849 0.19207 0.17225

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.296 1.102 0.000
C2 0.000 0.766 0.000
S3 -0.698 -0.858 0.000
H4 2.093 0.362 0.000
H5 1.589 2.149 0.000
H6 -0.772 1.534 0.000
H7 0.477 -1.525 0.000

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7
C11.33892.79601.08801.08642.11192.7527
C21.33891.76722.13142.10651.08872.3402
S32.79601.76723.04533.77732.39291.3507
H41.08802.13143.04531.85643.09482.4846
H51.08642.10653.77731.85642.43933.8387
H62.11191.08872.39293.09482.43933.3041
H72.75272.34021.35072.48463.83873.3041

picture of Ethenethiol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 S3 127.819 C1 C2 H6 120.561
C2 C1 H4 122.523 C2 C1 H5 120.224
C2 S3 H7 96.363 S3 C2 H6 111.620
H4 C1 H5 117.253
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability