Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
B1B95/CEP-31G*
9 | ||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||
7 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.36 | 1.36 | 1.36 | 1.36 | 1.36 | 1.36 | 1.36 | 1.37 | 1.37 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.361 | 0.002 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | D2S | Hydrogen sulfide-d2 | 1.359 |
Highest value | HS | Mercapto radical | 1.366 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HS | Mercapto radical | 1.366 | 1 | 2 |
H2S | Hydrogen sulfide | 1.359 | 1 | 2 |
1.359 | 1 | 3 | ||
D2S | Hydrogen sulfide-d2 | 1.359 | 1 | 2 |
1.359 | 1 | 3 | ||
H2S2 | Disulfane | 1.365 | 1 | 3 |
1.365 | 2 | 4 | ||
CH3SH | Methanethiol | 1.360 | 2 | 3 |
CH3CH2SH | ethanethiol | 1.361 | 3 | 9 |
CH2SHCH2SH | 1,2-Ethanedithiol | 1.360 | 3 | 5 |
1.360 | 4 | 6 | ||
CH3CHSHCH3 | 2-Propanethiol | 1.362 | 2 | 4 |
C3H7SH | 1-Propanethiol | 1.361 | 11 | 12 |
C3H8S2 | 1,3-Propanedithiol | 1.361 | 6 | 8 |
1.361 | 7 | 9 | ||
CH2(SH)CH(CH3)CH3 | 1-Propanethiol, 2-methyl- | 1.360 | 5 | 6 |
CH3CH(SH)CH2CH3 | 2-Butanethiol | 1.362 | 1 | 2 |
C4H10S2 | 1,4-Butanedithiol | 1.361 | 1 | 7 |
1.361 | 2 | 8 | ||
C5H10S | Cyclopentanethiol | 1.361 | 15 | 16 |
C5H12S | 1-Pentanethiol | 1.361 | 1 | 2 |
C5H12S | 1-Butanethiol, 3-methyl- | 1.361 | 3 | 4 |
C5H12S | 1-Propanethiol, 2,2-dimethyl- | 1.360 | 4 | 5 |
C5H12S | 1-Butanethiol, 2-methyl- | 1.360 | 5 | 6 |
C5H12S | 2-Butanethiol, 3-methyl- | 1.360 | 9 | 10 |