Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP4/3-21G
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1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.810 | 0.123 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CS+ | carbon monosulfide cation | 1.537 |
Highest value | C2H4S | Thiirane | 1.971 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CS- | carbon monosulfide anion | 1.786 | 1 | 2 |
CS | carbon monosulfide | 1.676 | 1 | 2 |
CS+ | carbon monosulfide cation | 1.537 | 1 | 2 |
HCS- | Thioformyl anion | 1.823 | 1 | 3 |
HCS+ | Thioformyl cation | 1.578 | 1 | 3 |
H2CS | Thioformaldehyde | 1.688 | 1 | 2 |
H2CS+ | thioformaldehyde cation | 1.641 | 1 | 2 |
H2CSH+ | Thioformaldehyde, protonated | 1.690 | 1 | 2 |
CH3SH | Methanethiol | 1.926 | 1 | 2 |
CH3SH+ | Methanethiol cation | 1.929 | 1 | 2 |
CH3SH2+ | protonated methylsulfide | 1.958 | 1 | 2 |
CS2- | Carbon disulfide anion | 1.730 | 1 | 2 |
1.730 | 1 | 3 | ||
CS2 | Carbon disulfide | 1.634 | 1 | 2 |
1.634 | 1 | 3 | ||
CS2+ | Carbon disulfide cation | 1.603 | 1 | 2 |
1.603 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.638 | 1 | 3 |
OCS+ | Carbonyl sulfide cation | 1.803 | 1 | 3 |
SCN- | thiocyanide anion | 1.756 | 1 | 2 |
SCN | thiocyanato radical | 1.743 | 1 | 2 |
SCSe | Carbon sulfide selenide | 1.637 | 1 | 2 |
HSCN | thiocyanic acid | 1.782 | 1 | 2 |
HNCS | Isothiocyanic acid | 1.657 | 2 | 3 |
CH2CS | Thioketene | 1.638 | 2 | 3 |
CHSNH2 | thioformamide | 1.714 | 1 | 2 |
NHCHSH | Methanimidothioic acid | 1.871 | 2 | 3 |
C2H4S | Thiirane | 1.971 | 1 | 2 |
1.971 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 1.922 | 1 | 2 |
HSCH2SH | Methanedithiol | 1.912 | 1 | 2 |
1.912 | 1 | 3 | ||
CH3CH2SH | ethanethiol | 1.926 | 2 | 3 |
CH3SCH3+ | dimethyl sulfide cation | 1.919 | 1 | 2 |
1.919 | 1 | 3 | ||
CS3-- | Carbonotrithioate | 1.827 | 1 | 2 |
1.827 | 1 | 3 | ||
1.827 | 1 | 4 | ||
Cl2CS | Thiophosgene | 1.658 | 1 | 2 |
CH3CSNH2 | Ethanethioamide | 1.725 | 1 | 2 |
CH3SSCH3 | Disulfide, dimethyl | 1.922 | 1 | 3 |
1.922 | 2 | 4 | ||
CH3CSCH3 | Thioacetone | 1.699 | 1 | 2 |
C3H3NS | Thiazole | 1.877 | 1 | 2 |
1.825 | 1 | 3 | ||
C2H6O2S | Dimethyl sulfone | 1.909 | 1 | 4 |
1.909 | 1 | 5 | ||
CH2CHSCHCH2 | Divinyl sulfide | 1.862 | 1 | 2 |
1.863 | 1 | 3 | ||
CH3SSSCH3 | dimethyl trisulfide | 1.920 | 2 | 4 |
1.920 | 3 | 5 | ||
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.932 | 1 | 2 |
C4H9SH | 1-Butanethiol | 1.929 | 1 | 2 |
C3H6S3 | 1,3,5-Trithiane | 1.909 | 1 | 4 |
1.909 | 1 | 6 | ||
1.909 | 2 | 4 | ||
1.909 | 2 | 5 | ||
1.909 | 3 | 5 | ||
1.909 | 3 | 6 | ||
SF5CF3 | Sulfur, pentafluoro(trifluoromethyl)- | 1.952 | 1 | 2 |