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 |
MP2/aug-cc-pVTZ
30 | |||||||||||||||||||||||||||||||
25 | |||||||||||||||||||||||||||||||
20 | |||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.722 | 0.102 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CS+ | carbon monosulfide cation | 1.450 |
Highest value | C3H6S | Thietane | 1.842 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CS- | carbon monosulfide anion | 1.619 | 1 | 2 |
CS | carbon monosulfide | 1.539 | 1 | 2 |
CS+ | carbon monosulfide cation | 1.450 | 1 | 2 |
HCS- | Thioformyl anion | 1.673 | 1 | 3 |
HCS+ | Thioformyl cation | 1.493 | 1 | 3 |
H2CS- | thioformaldehyde anion | 1.702 | 1 | 2 |
H2CS | Thioformaldehyde | 1.612 | 1 | 2 |
H2CS+ | thioformaldehyde cation | 1.572 | 1 | 2 |
H2CSH+ | Thioformaldehyde, protonated | 1.617 | 1 | 2 |
CH3SH | Methanethiol | 1.816 | 1 | 2 |
CH3SH+ | Methanethiol cation | 1.783 | 1 | 2 |
CH3SH2+ | protonated methylsulfide | 1.820 | 1 | 2 |
CS2- | Carbon disulfide anion | 1.633 | 1 | 2 |
1.633 | 1 | 3 | ||
CS2 | Carbon disulfide | 1.562 | 1 | 2 |
1.562 | 1 | 3 | ||
CS2+ | Carbon disulfide cation | 1.543 | 1 | 2 |
1.543 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.566 | 1 | 3 |
OCS+ | Carbonyl sulfide cation | 1.674 | 1 | 3 |
SCSe | Carbon sulfide selenide | 1.563 | 1 | 2 |
HSCN | thiocyanic acid | 1.697 | 1 | 2 |
HNCS | Isothiocyanic acid | 1.572 | 2 | 3 |
CH2CS | Thioketene | 1.560 | 2 | 3 |
CHSNH2 | thioformamide | 1.634 | 1 | 2 |
NHCHSH | Methanimidothioic acid | 1.754 | 2 | 3 |
C2H4S | Thiirane | 1.817 | 1 | 2 |
1.817 | 1 | 3 | ||
CH2CHSH | Ethenethiol | 1.756 | 2 | 3 |
CH3SSH | Hydrogen methyl disulfide | 1.810 | 1 | 2 |
HSCH2SH | Methanedithiol | 1.812 | 1 | 2 |
1.812 | 1 | 3 | ||
CH3CHS | Thioacetaldehyde | 1.619 | 1 | 3 |
CH3CH2SH | ethanethiol | 1.821 | 2 | 3 |
CH3SCH3 | Dimethyl sulfide | 1.805 | 1 | 2 |
1.805 | 1 | 3 | ||
CH3SCH3+ | dimethyl sulfide cation | 1.780 | 1 | 2 |
1.780 | 1 | 3 | ||
CS3-- | Carbonotrithioate | 1.734 | 1 | 2 |
1.734 | 1 | 3 | ||
1.734 | 1 | 4 | ||
Cl2CS | Thiophosgene | 1.607 | 1 | 2 |
CH3CSNH2 | Ethanethioamide | 1.644 | 1 | 2 |
CH3SOCH3 | Dimethyl sulfoxide | 1.804 | 1 | 3 |
1.804 | 1 | 4 | ||
C3H6S | Thietane | 1.842 | 1 | 2 |
1.842 | 1 | 3 | ||
C3H6S | Thiirane, methyl- | 1.823 | 2 | 4 |
1.812 | 3 | 4 | ||
CH3CSCH3 | Thioacetone | 1.627 | 1 | 2 |
C3H3NS | Thiazole | 1.720 | 1 | 2 |
1.708 | 1 | 3 | ||
C4H4S | Thiophene | 1.719 | 1 | 2 |
1.719 | 1 | 3 | ||
CH3SO2NH2 | methanesulfonamide | 1.771 | 1 | 2 |
C2H6O2S | Dimethyl sulfone | 1.779 | 1 | 4 |
1.779 | 1 | 5 | ||
CH2CHSCHCH2 | Divinyl sulfide | 1.755 | 1 | 2 |
1.754 | 1 | 3 | ||
C4H6S | Thiophene, 2,5-dihydro- | 1.829 | 1 | 2 |
1.829 | 1 | 3 | ||
CH3SSSCH3 | dimethyl trisulfide | 1.810 | 2 | 4 |
1.810 | 3 | 5 | ||
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.837 | 1 | 2 |
C4H9SH | 1-Butanethiol | 1.823 | 1 | 2 |
C2H5SC2H5 | Diethyl sulfide | 1.759 | 1 | 2 |
1.759 | 1 | 3 | ||
C2H4N2S2 | Ethanedithioamide | 1.654 | 1 | 3 |
1.654 | 2 | 4 | ||
C3H6S3 | 1,3,5-Trithiane | 1.808 | 1 | 4 |
1.808 | 1 | 6 | ||
1.808 | 2 | 4 | ||
1.808 | 2 | 5 | ||
1.808 | 3 | 5 | ||
1.808 | 3 | 6 | ||
C5H10S | 2H-Thiopyran, tetrahydro- | 1.813 | 1 | 5 |
1.813 | 1 | 6 |