Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/cc-pV(T+d)Z
10 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.719 | 0.107 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CS | carbon monosulfide | 1.533 |
Highest value | C3H6S | Thietane | 1.853 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CS | carbon monosulfide | 1.533 | 1 | 2 |
H2CS | Thioformaldehyde | 1.606 | 1 | 2 |
H2CSH+ | Thioformaldehyde, protonated | 1.617 | 1 | 2 |
CH3SH | Methanethiol | 1.825 | 1 | 2 |
CH3SH2+ | protonated methylsulfide | 1.829 | 1 | 2 |
CS2 | Carbon disulfide | 1.554 | 1 | 2 |
1.554 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.563 | 1 | 3 |
SCN- | thiocyanide anion | 1.662 | 1 | 2 |
SCN | thiocyanato radical | 1.626 | 1 | 2 |
CH2CS | Thioketene | 1.556 | 2 | 3 |
C2H4S | Thiirane | 1.823 | 1 | 2 |
1.823 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 1.822 | 1 | 2 |
CH3CHS | Thioacetaldehyde | 1.615 | 1 | 3 |
CH3CH2SH | ethanethiol | 1.837 | 2 | 3 |
CH3SCH3 | Dimethyl sulfide | 1.813 | 1 | 2 |
1.813 | 1 | 3 | ||
CS3-- | Carbonotrithioate | 1.745 | 1 | 2 |
1.745 | 1 | 3 | ||
1.745 | 1 | 4 | ||
Cl2CS | Thiophosgene | 1.599 | 1 | 2 |
NH2CSNH2 | Thiourea | 1.665 | 1 | 2 |
CH3CSNH2 | Ethanethioamide | 1.651 | 1 | 2 |
C3H6S | Thietane | 1.853 | 1 | 2 |
1.853 | 1 | 3 | ||
CH3SSCH3 | Disulfide, dimethyl | 1.825 | 1 | 3 |
1.825 | 2 | 4 | ||
C4H4S | Thiophene | 1.719 | 1 | 2 |
1.719 | 1 | 3 | ||
C2H6O2S | Dimethyl sulfone | 1.790 | 1 | 4 |
1.790 | 1 | 5 |