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 |
---|---|
CH3ONO | Methyl nitrite |
description | Value | Reference | Comment | Atom number | |||
---|---|---|---|---|---|---|---|
rNO | 1.182 | 1998Kuc | cis structure | 6 | 7 | ||
rNO | 1.398 | 1998Kuc | rs value, cis structure | 2 | 6 | ||
rCO | 1.437 | 1998Kuc | cis structure | 1 | 2 | ||
rCH | 1.102 | 1998Kuc | out of plane, assumed | 1 | 4 | ||
rCH | 1.090 | 1998Kuc | inb-plane CH, assumed | 1 | 3 | ||
aONO | 114.8 | 1998Kuc | cis structure | 2 | 6 | 7 | |
aCON | 114.7 | 1998Kuc | cis structure | 1 | 2 | 6 | |
aHCO | 101.8 | 1998Kuc | in plane H | 2 | 1 | 3 | |
aHCO | 110.0 | 1998Kuc | out of plane H | 2 | 1 | 4 | |
aHCH | 108.1 | 1998Kuc | out of plane Hs | 4 | 1 | 5 | |
aHCH | 113.4 | 1998Kuc | fro symmetry, in plane to out of plane Hs | 3 | 1 | 4 |
squib | reference |
---|---|
1998Kuc | K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998 |