Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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A | B | C |
---|---|---|
0.15808 | 0.15159 | 0.08547 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCC | 1.340 | 1 | 2 | 1976Hellwege(II/7) | |||
rCC | 1.510 | 2 | 3 | 1976Hellwege(II/7) | |||
rCC | 1.530 | 4 | 6 | 1976Hellwege(II/7) | |||
rCC | 1.530 | 5 | 6 | 1976Hellwege(II/7) | |||
rCH | 1.090 | 2 | 8 | 1976Hellwege(II/7) | |||
rCH | 1.100 | 3 | 9 | 1976Hellwege(II/7) | |||
aCCC | 123.3 | 1 | 2 | 3 | 1976Hellwege(II/7) | ||
aCCC | 111.6 | 1 | 4 | 6 | 1976Hellwege(II/7) | ||
aCCC | 110.3 | 4 | 6 | 5 | 1976Hellwege(II/7) | ||
aHCC | 119.5 | 1 | 2 | 8 | 1976Hellwege(II/7) | ||
aHCC | 109.9 | 3 | 5 | 15 | 1976Hellwege(II/7) | ||
aHCH | 105.5 | 9 | 3 | 11 | 1976Hellwege(II/7) | ||
aHCH | 106.9 | 13 | 5 | 15 | 1976Hellwege(II/7) |
Bond Type | Count |
---|---|
C=C | 1 |
C-C | 5 |
H-C | 10 |
Atom | x (Å) | y (Å) | z (Å) |
---|
squib | reference | DOI |
---|---|---|
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. | |
NISThydrocarbon | NIST Hydrocarbon spectral database (http://www.physics.nist.gov/PhysRefData/MolSpec/Hydro/index.html) | 10.18434/T4PC70 |
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