Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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G2
18 | |||||||||||||||||||||||||||||||
16 | |||||||||||||||||||||||||||||||
14 | |||||||||||||||||||||||||||||||
12 | |||||||||||||||||||||||||||||||
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 |
---|---|
1.723 | 0.096 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CS+ | carbon monosulfide cation | 1.516 |
Highest value | SF5CF3 | Sulfur, pentafluoro(trifluoromethyl)- | 1.856 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CS+ | carbon monosulfide cation | 1.516 | 1 | 2 |
H2CS- | thioformaldehyde anion | 1.738 | 1 | 2 |
H2CS | Thioformaldehyde | 1.597 | 1 | 2 |
H2CS+ | thioformaldehyde cation | 1.607 | 1 | 2 |
H2CSH+ | Thioformaldehyde, protonated | 1.616 | 1 | 2 |
CH3SH | Methanethiol | 1.623 | 1 | 2 |
CH3SH+ | Methanethiol cation | 1.814 | 1 | 2 |
CH3SH2+ | protonated methylsulfide | 1.832 | 1 | 2 |
CS2- | Carbon disulfide anion | 1.641 | 1 | 2 |
1.641 | 1 | 3 | ||
CS2 | Carbon disulfide | 1.544 | 1 | 2 |
1.544 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.572 | 1 | 3 |
SCN- | thiocyanide anion | 1.688 | 1 | 2 |
SCN | thiocyanato radical | 1.648 | 1 | 2 |
SCSe | Carbon sulfide selenide | 1.537 | 1 | 2 |
HSCN | thiocyanic acid | 1.709 | 1 | 2 |
HNCS | Isothiocyanic acid | 1.573 | 2 | 3 |
CH2CS | Thioketene | 1.557 | 2 | 3 |
CHSNH2 | thioformamide | 1.641 | 1 | 2 |
NHCHSH | Methanimidothioic acid | 1.765 | 2 | 3 |
C2H4S | Thiirane | 1.811 | 1 | 2 |
1.811 | 1 | 3 | ||
CH2CHSH | Ethenethiol | 1.768 | 2 | 3 |
CH3SSH | Hydrogen methyl disulfide | 1.814 | 1 | 2 |
HSCH2SH | Methanedithiol | 1.815 | 1 | 2 |
1.815 | 1 | 3 | ||
CH3CHS | Thioacetaldehyde | 1.606 | 1 | 3 |
CH3CH2SH | ethanethiol | 1.826 | 2 | 3 |
CH3SCH3 | Dimethyl sulfide | 1.809 | 1 | 2 |
1.809 | 1 | 3 | ||
CH3SCH3+ | dimethyl sulfide cation | 1.803 | 1 | 2 |
1.803 | 1 | 3 | ||
CS3-- | Carbonotrithioate | 1.740 | 1 | 2 |
1.740 | 1 | 3 | ||
1.740 | 1 | 4 | ||
Cl2CS | Thiophosgene | 1.583 | 1 | 2 |
CH3CSNH2 | Ethanethioamide | 1.657 | 1 | 2 |
CH3CSCH3 | Thioacetone | 1.617 | 1 | 2 |
C3H7SH | 1-Propanethiol | 1.827 | 10 | 12 |
C3H3NS | Thiazole | 1.728 | 1 | 2 |
1.727 | 1 | 3 | ||
CH3SO2NH2 | methanesulfonamide | 1.767 | 1 | 2 |
C2H6O2S | Dimethyl sulfone | 1.773 | 1 | 4 |
1.773 | 1 | 5 | ||
CH2CHSCHCH2 | Divinyl sulfide | 1.768 | 1 | 2 |
1.768 | 1 | 3 | ||
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.847 | 1 | 2 |
C4H9SH | 1-Butanethiol | 1.827 | 1 | 2 |
C2H4N2S2 | Ethanedithioamide | 1.659 | 1 | 3 |
1.659 | 2 | 4 | ||
C3H6S3 | 1,3,5-Trithiane | 1.811 | 1 | 4 |
1.811 | 1 | 6 | ||
1.811 | 2 | 4 | ||
1.811 | 2 | 5 | ||
1.811 | 3 | 5 | ||
1.811 | 3 | 6 | ||
CH6N4S | Carbonothioic dihydrazide | 1.679 | 1 | 2 |
C3H6S3 | Carbonotrithioic acid, dimethyl ester | 1.633 | 1 | 2 |
1.754 | 1 | 3 | ||
1.754 | 1 | 4 | ||
1.806 | 3 | 5 | ||
1.806 | 4 | 6 | ||
SF5CF3 | Sulfur, pentafluoro(trifluoromethyl)- | 1.856 | 1 | 2 |