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 |
---|---|---|
6.74030 | 0.50975 | 0.49502 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rSO | 1.662 | 1 | 2 | 2006Bau/Ess:256 | |||
rSH | 1.342 | 1 | 3 | 2006Bau/Ess:256 | |||
rOH | 0.961 | 2 | 4 | 2006Bau/Ess:256 | |||
aHSO | 98.57 | 2 | 1 | 3 | 2006Bau/Ess:256 | ||
aHOS | 107.19 | 1 | 2 | 4 | 2006Bau/Ess:256 | equilibrium | |
dHOSH | 90.41 | 3 | 1 | 2 | 4 | 2006Bau/Ess:256 |
Bond Type | Count |
---|---|
O-S | 1 |
H-O | 1 |
H-S | 1 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | -0.5748 | -0.0888 | 0.0112 |
O2 | 1.0784 | 0.0174 | -0.1178 |
H3 | -0.8618 | 1.2219 | -0.0117 |
H4 | 1.4306 | 0.0602 | 0.7749 |
S1 | O2 | H3 | H4 | |
---|---|---|---|---|
S1 | 1.6616 | 1.3420 | 2.1511 | |
O2 | 1.6616 | 2.2861 | 0.9606 | |
H3 | 1.3420 | 2.2861 | 2.6877 | |
H4 | 2.1511 | 0.9606 | 2.6877 |
squib | reference | DOI |
---|---|---|
2006Bau/Ess:256 | O Baum, S Esser, N Gierse, S Brunken, F Lewen, J Hahn, J Gauss, S Schlemmer, TF Giesen "Gas-phase detection of HSOD and empirical equilibrium structureof oxadisulfane" J. Mol. Struct. 795 (2006) 256-262 | 10.1016/j.molstruc.2006.02.037 |
2008Bau/Koe:224312 | O Baum, M Koerber, O Ricken, G Winnewisser, SN Yuchenko, S Schlemmer, KMT Yamada, TF Giesen "The rotational spectrum of H32SOH and H34SOH above 1 THZ" J. Chem. Phys. 128, 224312 (2008) | 10.1063/1.3034741 |
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