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 |
---|---|---|
0.18949 | 0.05103 | 0.04019 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCC | 1.388 | 1 | 4 | 1987Kuchitsu(II/15) | |||
rCC | 1.396 | 4 | 6 | 1987Kuchitsu(II/15) | |||
rCC | 1.398 | 6 | 7 | 1987Kuchitsu(II/15) | |||
rCC | 1.448 | 1 | 2 | 1987Kuchitsu(II/15) | |||
rCC | 1.208 | 2 | 8 | 1987Kuchitsu(II/15) | |||
rCH | 1.055 | 8 | 9 | 1987Kuchitsu(II/15) | |||
aCCC | 120.8 | 3 | 1 | 4 | 1987Kuchitsu(II/15) | ||
aCCC | 119.8 | 1 | 4 | 6 | 1987Kuchitsu(II/15) | ||
aCCC | 119.9 | 4 | 6 | 7 | 1987Kuchitsu(II/15) |
Bond Type | Count |
---|---|
C:C | 6 |
C-C | 1 |
C#C | 1 |
H-C | 6 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.0000 | 0.0000 | -0.5514 |
C2 | 0.0000 | 0.0000 | -1.9996 |
C3 | 0.0000 | -1.2067 | 0.1344 |
C4 | 0.0000 | 1.2067 | 0.1344 |
C5 | 0.0000 | -1.2105 | 1.5299 |
C6 | 0.0000 | 1.2105 | 1.5299 |
C7 | 0.0000 | 0.0000 | 2.2310 |
C8 | 0.0000 | 0.0000 | -3.2079 |
H9 | 0.0000 | 0.0000 | -4.2631 |
H10 | 0.0000 | -2.1396 | -0.4102 |
H11 | 0.0000 | 2.1396 | -0.0410 |
H12 | 0.0000 | -2.1467 | 2.0726 |
H13 | 0.0000 | 2.1467 | 2.0726 |
H14 | 0.0000 | 0.0000 | 3.3106 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4482 | 1.3880 | 1.3880 | 2.4077 | 2.4077 | 2.7824 | 2.6565 | 3.7117 | 2.1443 | 2.1996 | 3.3902 | 3.3902 | 3.8620 | |
C2 | 1.4482 | 2.4515 | 2.4515 | 3.7313 | 3.7313 | 4.2306 | 1.2083 | 2.2635 | 2.6653 | 2.9007 | 4.6034 | 4.6034 | 5.3102 | |
C3 | 1.3880 | 2.4515 | 2.4134 | 1.3955 | 2.7911 | 2.4191 | 3.5535 | 4.5601 | 1.0802 | 3.3509 | 2.1541 | 3.8732 | 3.3977 | |
C4 | 1.3880 | 2.4515 | 2.4134 | 2.7911 | 1.3955 | 2.4191 | 3.5535 | 4.5601 | 3.3903 | 0.9492 | 3.8732 | 2.1541 | 3.3977 | |
C5 | 2.4077 | 3.7313 | 1.3955 | 2.7911 | 2.4210 | 1.3989 | 4.8900 | 5.9181 | 2.1511 | 3.7001 | 1.0821 | 3.4008 | 2.1532 | |
C6 | 2.4077 | 3.7313 | 2.7911 | 1.3955 | 2.4210 | 1.3989 | 4.8900 | 5.9181 | 3.8713 | 1.8251 | 3.4008 | 1.0821 | 2.1532 | |
C7 | 2.7824 | 4.2306 | 2.4191 | 2.4191 | 1.3989 | 1.3989 | 5.4389 | 6.4941 | 3.3991 | 3.1209 | 2.1525 | 2.1525 | 1.0796 | |
C8 | 2.6565 | 1.2083 | 3.5535 | 3.5535 | 4.8900 | 4.8900 | 5.4389 | 1.0552 | 3.5221 | 3.8219 | 5.7002 | 5.7002 | 6.5185 | |
H9 | 3.7117 | 2.2635 | 4.5601 | 4.5601 | 5.9181 | 5.9181 | 6.4941 | 1.0552 | 4.4071 | 4.7333 | 6.6895 | 6.6895 | 7.5737 | |
H10 | 2.1443 | 2.6653 | 1.0802 | 3.3903 | 2.1511 | 3.8713 | 3.3991 | 3.5221 | 4.4071 | 4.2951 | 2.4828 | 4.9534 | 4.2921 | |
H11 | 2.1996 | 2.9007 | 3.3509 | 0.9492 | 3.7001 | 1.8251 | 3.1209 | 3.8219 | 4.7333 | 4.2951 | 4.7791 | 2.1136 | 3.9763 | |
H12 | 3.3902 | 4.6034 | 2.1541 | 3.8732 | 1.0821 | 3.4008 | 2.1525 | 5.7002 | 6.6895 | 2.4828 | 4.7791 | 4.2934 | 2.4781 | |
H13 | 3.3902 | 4.6034 | 3.8732 | 2.1541 | 3.4008 | 1.0821 | 2.1525 | 5.7002 | 6.6895 | 4.9534 | 2.1136 | 4.2934 | 2.4781 | |
H14 | 3.8620 | 5.3102 | 3.3977 | 3.3977 | 2.1532 | 2.1532 | 1.0796 | 6.5185 | 7.5737 | 4.2921 | 3.9763 | 2.4781 | 2.4781 |
squib | reference | DOI |
---|---|---|
1987Kuchitsu(II/15) | Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987. | |
NISThydrocarbon | NIST Hydrocarbon spectral database (http://www.physics.nist.gov/PhysRefData/MolSpec/Hydro/index.html) | 10.18434/T4PC70 |
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