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 |
---|---|---|
0.73299 | 0.36108 | 0.26773 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCC | 1.484 | 2 | 3 | 1998Kuc | |||
rCH | 1.083 | 2 | 4 | 1998Kuc | |||
rCS | 1.815 | 1 | 2 | 1998Kuc | |||
aHCH | 115.8 | 4 | 2 | 5 | 1998Kuc | ||
aCSC | 48.27 | 2 | 1 | 3 | 1998Kuc | ||
aCCS | 65.865 | 1 | 2 | 3 | 1998Kuc | by symmetry | |
aHCC | 117.926 | 2 | 3 | 6 | 1998Kuc | by symmetry |
Bond Type | Count |
---|---|
H-C | 4 |
C-C | 1 |
C-S | 2 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.0000 | 0.0000 | 0.8622 |
C2 | 0.0000 | 0.7421 | -0.7942 |
C3 | 0.0000 | -0.7421 | -0.7942 |
H4 | -0.9174 | 1.2493 | -1.0661 |
H5 | 0.9174 | 1.2493 | -1.0661 |
H6 | 0.9174 | -1.2493 | -1.0661 |
H7 | -0.9174 | -1.2493 | -1.0661 |
S1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
S1 | 1.8150 | 1.8150 | 2.4740 | 2.4740 | 2.4740 | 2.4740 | |
C2 | 1.8150 | 1.4843 | 1.0830 | 1.0830 | 2.2094 | 2.2094 | |
C3 | 1.8150 | 1.4843 | 2.2094 | 2.2094 | 1.0830 | 1.0830 | |
H4 | 2.4740 | 1.0830 | 2.2094 | 1.8349 | 3.1000 | 2.4987 | |
H5 | 2.4740 | 1.0830 | 2.2094 | 1.8349 | 2.4987 | 3.1000 | |
H6 | 2.4740 | 2.2094 | 1.0830 | 3.1000 | 2.4987 | 1.8349 | |
H7 | 2.4740 | 2.2094 | 1.0830 | 2.4987 | 3.1000 | 1.8349 |
squib | reference | DOI |
---|---|---|
1974Oki:Hir:111 | K Okiye, C Hirose, DG Lister, J Sheridan "The rs-structure of ethylene sulphide" Chem. Phys. Lett. 24(1), 111, 1974 | 10.1016/0009-2614(74)80228-9 |
1998Kuc | K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998 | 10.1007/978-3-642-45748-7 |
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