| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Home > Geometry > Experimental > Experimental Geometries OR Experimental > Geometry > Experimental Geometries | |
| A | B | C |
|---|---|---|
| 0.64762 | 0.22940 | 0.18163 |
| Description | Value | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
| rCC | 1.332 | 1 | 2 | 1979Har/Lau:619 | |||
| rCC | 1.457 | 2 | 5 | 1979Har/Lau:619 | from =C-C | ||
| rCC | 1.542 | 5 | 6 | 1979Har/Lau:619 | |||
| rCH | 1.088 | 1 | 3 | 1979Har/Lau:619 | !assumed, on methyl group | ||
| rCH | 1.090 | 5 | 7 | 1979Har/Lau:619 | |||
| aCCC | 63.9 | 5 | 2 | 6 | 1979Har/Lau:619 | in triangle | |
| aHCH | 114.3 | 3 | 1 | 4 | 1979Har/Lau:619 | on methyl group | |
| aHCH | 113.5 | 7 | 5 | 8 | 1979Har/Lau:619 | ||
| aCCC | 58.05 | 2 | 6 | 5 | 1979Har/Lau:619 | by symmetry | |
| aHCC | 122.85 | 2 | 1 | 3 | 1979Har/Lau:619 | by symmetry | |
| aCCC | 148.05 | 1 | 2 | 5 | 1979Har/Lau:619 | by symmetry | |
| Bond Type | Count |
|---|---|
| C-C | 3 |
| C=C | 1 |
| H-C | 6 |
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.0000 | 0.0000 | 1.6320 |
| C2 | 0.0000 | 0.0000 | 0.3000 |
| H3 | 0.0000 | 0.9140 | 2.2222 |
| H4 | 0.0000 | -0.9140 | 2.2222 |
| C5 | 0.0000 | 0.7710 | -0.9363 |
| C6 | 0.0000 | -0.7710 | -0.9363 |
| H7 | 0.9123 | 1.3059 | -1.2003 |
| H8 | -0.9123 | 1.3059 | -1.2003 |
| H9 | -0.9123 | -1.3059 | -1.2003 |
| H10 | 0.9123 | -1.3059 | -1.2003 |
| C1 | C2 | H3 | H4 | C5 | C6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3320 | 1.0880 | 1.0880 | 2.6815 | 2.6815 | 3.2496 | 3.2496 | 3.2496 | 3.2496 | |
| C2 | 1.3320 | 2.1284 | 2.1284 | 1.4570 | 1.4570 | 2.1883 | 2.1883 | 2.1883 | 2.1883 | |
| H3 | 1.0880 | 2.1284 | 1.8280 | 3.1617 | 3.5798 | 3.5636 | 3.5636 | 4.1802 | 4.1802 | |
| H4 | 1.0880 | 2.1284 | 1.8280 | 3.5798 | 3.1617 | 4.1802 | 4.1802 | 3.5636 | 3.5636 | |
| C5 | 2.6815 | 1.4570 | 3.1617 | 3.5798 | 1.5420 | 1.0900 | 1.0900 | 2.2838 | 2.2838 | |
| C6 | 2.6815 | 1.4570 | 3.5798 | 3.1617 | 1.5420 | 2.2838 | 2.2838 | 1.0900 | 1.0900 | |
| H7 | 3.2496 | 2.1883 | 3.5636 | 4.1802 | 1.0900 | 2.2838 | 1.8246 | 3.1860 | 2.6118 | |
| H8 | 3.2496 | 2.1883 | 3.5636 | 4.1802 | 1.0900 | 2.2838 | 1.8246 | 2.6118 | 3.1860 | |
| H9 | 3.2496 | 2.1883 | 4.1802 | 3.5636 | 2.2838 | 1.0900 | 3.1860 | 2.6118 | 1.8246 | |
| H10 | 3.2496 | 2.1883 | 4.1802 | 3.5636 | 2.2838 | 1.0900 | 2.6118 | 3.1860 | 1.8246 |
| squib | reference | DOI |
|---|---|---|
| 1979Har/Lau:619 | Harmony, Laurie, Kuczkowski, et.al., Molecular structures of gas-phase polyatomic molecules determined by spectroscopic methods, J. of Phys. And Chem. Ref. Data, Vol. 8, #3, pgs. 619-722 | 10.1063/1.555605 |
| NISThydrocarbon | NIST Hydrocarbon spectral database (http://www.physics.nist.gov/PhysRefData/MolSpec/Hydro/index.html) | 10.18434/T4PC70 |
Got a better number? Please email us at
[email protected]
| Browse | |
|---|---|
| Previous | Next |