Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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A | B | C |
---|---|---|
0.56257 | 0.14817 | 0.12276 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rSS | 2.038 | 2 | 3 | 1986Tyb/Ha:353 | |||
rCS | 1.823 | 1 | 2 | 1986Tyb/Ha:353 | |||
rHS | 1.339 | 3 | 4 | 1986Tyb/Ha:353 | |||
rHC | 1.089 | 1 | 6 | 1986Tyb/Ha:353 | |||
rHC | 1.087 | 1 | 7 | 1986Tyb/Ha:353 | |||
rHC | 1.087 | 1 | 5 | 1986Tyb/Ha:353 | |||
aCSS | 102.5 | 1 | 2 | 3 | 1986Tyb/Ha:353 | ||
aHSS | 98.3 | 2 | 3 | 4 | 1986Tyb/Ha:353 | ||
aHCS | 106.6 | 2 | 1 | 6 | |||
aHCS | 110.1 | 2 | 1 | 7 | 1986Tyb/Ha:353 | ||
aCHS | 109.8 | 2 | 1 | 5 | 1986Tyb/Ha:353 | ||
dHCCS | 88.9 | 1 | 2 | 3 | 4 | 1986Tyb/Ha:353 | |
dHCSS | 176.2 | 3 | 2 | 1 | 6 | 1986Tyb/Ha:353 | |
dHCSS | -65.1 | 3 | 2 | 1 | 7 | 1986Tyb/Ha:353 | |
dHCSS | 57.5 | 3 | 2 | 1 | 5 | 1986Tyb/Ha:353 |
Bond Type | Count |
---|---|
H-C | 3 |
H-S | 1 |
C-S | 1 |
S-S | 1 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.6463 | 0.6787 | -0.0033 |
S2 | -0.4606 | -0.7060 | 0.0127 |
S3 | 1.3362 | 0.2507 | -0.0867 |
H4 | 1.5393 | 0.4174 | 1.2263 |
H5 | -1.4978 | 1.2802 | -0.8965 |
H6 | -2.6411 | 0.2362 | -0.0211 |
H7 | -1.5319 | 1.2789 | 0.8957 |
C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8230 | 3.0141 | 3.4246 | 1.0870 | 1.0890 | 1.0870 | |
S2 | 1.8230 | 2.0380 | 2.5950 | 2.4181 | 2.3756 | 2.4222 | |
S3 | 3.0141 | 2.0380 | 1.3390 | 3.1220 | 3.9779 | 3.2012 | |
H4 | 3.4246 | 2.5950 | 1.3390 | 3.8045 | 4.3663 | 3.2067 | |
H5 | 1.0870 | 2.4181 | 3.1220 | 3.8045 | 1.7786 | 1.7925 | |
H6 | 1.0890 | 2.3756 | 3.9779 | 4.3663 | 1.7786 | 1.7771 | |
H7 | 1.0870 | 2.4222 | 3.2012 | 3.2067 | 1.7925 | 1.7771 |
squib | reference | DOI |
---|---|---|
1986Tyb/Ha:353 | M Tyblewski, T-K Ha, A Bauder "Microwave Spectrum, Electric Dipole Moment, Internal Rotation Barrier, and Molecular Structure of Methyl Hydrodisulfide" J. Mol. Spect. 115, 353-365 (1986) | 10.1016/0022-2852(86)90052-4 |
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