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 |
---|---|
C5H6 | 1-Buten-3-yne, 2-methyl- |
description | Value | Reference | Comment | Atom number | |||
---|---|---|---|---|---|---|---|
rCH | 1.091 | 1976Hellwege(II/7) | !assumed, end C with = | 9 | 10 | ||
rCH | 1.081 | 1976Hellwege(II/7) | !assumed, end C with = | 9 | 11 | ||
rCC | 1.336 | 1976Hellwege(II/7) | !assumed | 8 | 9 | ||
rCC | 1.501 | 1976Hellwege(II/7) | !assumed, C= to CH3 | 1 | 8 | ||
rCH | 1.090 | 1976Hellwege(II/7) | !assumed, on CH3 | 1 | 2 | ||
rCC | 1.445 | 1976Hellwege(II/7) | between # and = | 7 | 8 | ||
rCC | 1.207 | 1976Hellwege(II/7) | !assumed | 5 | 7 | ||
rCH | 1.065 | 1976Hellwege(II/7) | !assumed, on CH | 5 | 6 | ||
aHCC | 121.5 | 1976Hellwege(II/7) | !assumed | 8 | 9 | 10 | |
aHCC | 120.5 | 1976Hellwege(II/7) | !assumed | 8 | 9 | 11 | |
aCCC | 124.3 | 1976Hellwege(II/7) | !assumed, to end C | 1 | 8 | 9 | |
aCCC | 120.3 | 1976Hellwege(II/7) | to C with # | 7 | 8 | 9 | |
aHCC | 111.0 | 1976Hellwege(II/7) | !assumed, to CH3 | 2 | 1 | 8 |
squib | reference |
---|---|
1976Hellwege(II/7) | Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976. |