Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
Atomic number questionable - set to 1 | |
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A | B | C |
---|---|---|
0.23471 | 0.23052 | 0.14072 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCS | 1.799 | 1 | 3 | 1998Kuc | |||
rSO | 1.485 | 1 | 2 | 1998Kuc | |||
rCH | 1.054 | 3 | 7 | 1998Kuc | |||
rCH | 1.097 | 3 | 8 | 1998Kuc | |||
rCH | 1.093 | 3 | 5 | 1998Kuc | |||
aCSC | 96.6 | 3 | 1 | 4 | 1998Kuc | ||
aCSO | 106.5 | 2 | 1 | 3 | 1998Kuc | ||
aHCS | 108.3 | 1 | 3 | 7 | 1998Kuc | ||
aHCS | 108.2 | 1 | 3 | 8 | 1998Kuc | ||
aHCS | 109.6 | 1 | 3 | 5 | 1998Kuc | ||
aHCH | 113.6 | 7 | 3 | 8 | 1998Kuc | ||
aHCH | 106.6 | 5 | 3 | 7 | 1998Kuc | ||
aHCH | 110.6 | 5 | 3 | 8 | 1998Kuc |
Bond Type | Count |
---|---|
H-C | 6 |
C-S | 2 |
O=S | 1 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.0000 | 0.1432 | 0.4202 |
O2 | 0.0000 | 1.4024 | -0.3667 |
C3 | 1.3425 | -0.8664 | -0.2227 |
C4 | -1.3425 | -0.8664 | -0.2227 |
H5 | 2.2553 | -0.4311 | 0.0751 |
H6 | -2.2553 | -0.4311 | 0.0751 |
H7 | 1.3057 | -1.8579 | 0.2349 |
H8 | 1.2255 | -0.9383 | -1.3113 |
H9 | -1.3057 | -1.8579 | 0.2349 |
H10 | -1.2255 | -0.9383 | -1.3113 |
S1 | O2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.4849 | 1.7986 | 1.7986 | 2.3527 | 2.3527 | 2.3966 | 2.3811 | 2.3966 | 2.3811 | |
O2 | 1.4849 | 2.6402 | 2.6402 | 2.9399 | 2.9399 | 3.5632 | 2.8059 | 3.5632 | 2.8059 | |
C3 | 1.7986 | 2.6402 | 2.6850 | 1.0542 | 3.6363 | 1.0926 | 1.0972 | 2.8645 | 2.7901 | |
C4 | 1.7986 | 2.6402 | 2.6850 | 3.6363 | 1.0542 | 2.8645 | 2.7901 | 1.0926 | 1.0972 | |
H5 | 2.3527 | 2.9399 | 1.0542 | 3.6363 | 4.5106 | 1.7213 | 1.8000 | 3.8395 | 3.7809 | |
H6 | 2.3527 | 2.9399 | 3.6363 | 1.0542 | 4.5106 | 3.8395 | 3.7809 | 1.7213 | 1.8000 | |
H7 | 2.3966 | 3.5632 | 1.0926 | 2.8645 | 1.7213 | 3.8395 | 1.8008 | 2.6114 | 3.1054 | |
H8 | 2.3811 | 2.8059 | 1.0972 | 2.7901 | 1.8000 | 3.7809 | 1.8008 | 3.1054 | 2.4510 | |
H9 | 2.3966 | 3.5632 | 2.8645 | 1.0926 | 3.8395 | 1.7213 | 2.6114 | 3.1054 | 1.8008 | |
H10 | 2.3811 | 2.8059 | 2.7901 | 1.0972 | 3.7809 | 1.8000 | 3.1054 | 2.4510 | 1.8008 |
squib | reference | DOI |
---|---|---|
1969Fed/Dre:266 | W Feder, H Dreizler, HD Rudolph, Vtypke "rs-Struktur von Dimeethylsulfoxid im Vergleich zur r0 Struktur" Z. Naturforsch 24a, 266-278, 1969 | 10.1515/zna-1969-0215 |
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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