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 |
---|---|
C4H6 | 1-Methylcyclopropene |
description | Value | Reference | Comment | Atom number | |||
---|---|---|---|---|---|---|---|
rCH | 1.070 | 1976Hellwege(II/7) | !assumed | 1 | 2 | ||
rCC | 1.515 | 1976Hellwege(II/7) | !assumed, opp extra C | 2 | 6 | ||
rCC | 1.300 | 1976Hellwege(II/7) | !assumed | 2 | 3 | ||
rCH | 1.087 | 1976Hellwege(II/7) | !assumed, C with 2 H | 4 | 6 | ||
rCH | 1.087 | 1976Hellwege(II/7) | !assumed, C with 2 H | 5 | 6 | ||
rCH | 1.085 | 1976Hellwege(II/7) | !assumed, C outside ring | 7 | 10 | ||
rCH | 1.098 | 1976Hellwege(II/7) | !assumed, C outside ring | 8 | 10 | ||
rCH | 1.098 | 1976Hellwege(II/7) | !assumed, C outside ring | 9 | 10 | ||
rCC | 1.476 | 1976Hellwege(II/7) | 3 | 6 | |||
aHCC | 150.0 | 1976Hellwege(II/7) | !assumed | 1 | 2 | 3 | |
aHCH | 114.7 | 1976Hellwege(II/7) | !assumed, C with 2 H | 4 | 6 | 5 | |
aCCC | 50.8 | 1976Hellwege(II/7) | !assumed, C with 2 H in middle | 2 | 5 | 3 | |
aHCC | 111.0 | 1976Hellwege(II/7) | !assumed, to methyl | 3 | 10 | 7 | |
aCCC | 152.8 | 1976Hellwege(II/7) | to methyl C | 2 | 3 | 10 | |
aHCH | 109.0 | 1976Hellwege(II/7) | !assumed, C outside ring | 7 | 10 | 8 | |
aHCH | 109.0 | 1976Hellwege(II/7) | !assumed, C outside ring | 8 | 10 | 9 |
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. |