Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name |
---|---|
H2COO+ | dioxymethyl cation |
description | Value | Reference | Comment | Atom number | |||
---|---|---|---|---|---|---|---|
rOO | 1.345 | 2013Nak/End:101103 | 1 | 5 | |||
rCO | 1.272 | 2013Nak/End:101103 | 1 | 2 | |||
rCH | 1.094 | 2013Nak/End:101103 | cis | 2 | 3 | ||
rCH | 1.088 | 2013Nak/End:101103 | trans | 2 | 4 | ||
aCOO | 118.0 | 2013Nak/End:101103 | 2 | 1 | 5 | ||
aOCH | 118.0 | 2013Nak/End:101103 | to cis H | 1 | 2 | 3 | |
aOCH | 114.9 | 2013Nak/End:101103 | trans H fixed | 1 | 2 | 4 |
squib | reference |
---|---|
2013Nak/End:101103 | M Nakajima, Y Endo "Communication: Determination of the molecular structure of the simplest Criegee intermediate CH2OO" J. Chem. Phys. 139(10) 101103, 2013 |