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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 |
---|---|
C4H6S | Thiophene, 2,5-dihydro- |
description | Value | Reference | Comment | Atom number | |||
---|---|---|---|---|---|---|---|
rCH | 1.095 | 1981Dur/Li:1564 | in CH2 | 2 | 6 | ||
rCH | 1.085 | 1981Dur/Li:1564 | 4 | 10 | |||
rCC | 1.340 | 1981Dur/Li:1564 | 4 | 5 | |||
rCC | 1.518 | 1981Dur/Li:1564 | 2 | 4 | |||
rCS | 1.816 | 1981Dur/Li:1564 | 1 | 2 | |||
aHCH | 109.8 | 1981Dur/Li:1564 | 6 | 2 | 7 | ||
aCCC | 116.8 | 1981Dur/Li:1564 | adjusted from listed value of 116.5 to get C=C bond length to agree with listed 1.34 | 2 | 4 | 5 | |
aCCS | 105.0 | 1981Dur/Li:1564 | adjusted from listed value of 106.25 to get C=C bond distance to agree with listed value of 1.34 | 1 | 2 | 4 | |
aCSC | 96.5 | 1981Dur/Li:1564 | 2 | 1 | 3 | ||
aHCC | 121.8 | 1981Dur/Li:1564 | 5 | 4 | 10 |
squib | reference |
---|---|
1981Dur/Li:1564 | During, Li, During, Spectra and structure of small ring compounds. XLII. Microwave spectrum of 2,5-dihydrothiphene, J. Chem., Phys., Vol. 74, #3, pgs. 1564-1567 |