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 |
---|---|---|
0.50909 | 0.10212 | 0.09811 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCC | 1.475 | 1 | 2 | 1976Hellwege(II/7) | out of ring | ||
rCC | 1.522 | 1 | 4 | 1976Hellwege(II/7) | average, ring | ||
rCC | 1.334 | 2 | 3 | 1976Hellwege(II/7) | |||
rCH | 1.099 | 1 | 6 | 1976Hellwege(II/7) | weighted average | ||
aHCC | 119.7 | 3 | 2 | 7 | 1976Hellwege(II/7) | !assumed | |
aHCC | 116.8 | 1 | 4 | 10 | 1976Hellwege(II/7) | !assumed | |
aCCC | 120.1 | 2 | 1 | 4 | 1976Hellwege(II/7) | ring out | |
aCCC | 126.2 | 1 | 2 | 3 | 1976Hellwege(II/7) |
Bond Type | Count |
---|---|
H-C | 8 |
C-C | 4 |
C=C | 1 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.4544 | 0.7624 | -0.0476 |
C2 | 1.4591 | -0.7586 | -0.1025 |
C3 | 0.2363 | -0.0198 | 0.4223 |
C4 | -1.0082 | 0.0064 | -0.3689 |
C5 | -2.2508 | -0.0092 | 0.1162 |
H6 | 2.1049 | 1.2332 | 0.7027 |
H7 | 1.4063 | 1.2928 | -1.0090 |
H8 | 1.4140 | -1.2186 | -1.0995 |
H9 | 2.1127 | -1.2781 | 0.6121 |
H10 | 0.0368 | -0.0239 | 1.5031 |
H11 | -0.9023 | 0.1374 | -1.4549 |
H12 | -2.4107 | -0.0447 | 1.2029 |
H13 | -3.1053 | 0.0137 | -0.5745 |
C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5220 | 1.5220 | 2.5960 | 3.7882 | 1.0990 | 1.0990 | 2.2434 | 2.2434 | 2.2434 | 2.8151 | 4.1417 | 4.6507 | |
C2 | 1.5220 | 1.5220 | 2.5969 | 3.7911 | 2.2434 | 2.2434 | 1.0990 | 1.0990 | 2.2672 | 2.8649 | 4.1459 | 4.6533 | |
C3 | 1.5220 | 1.5220 | 1.4750 | 2.5059 | 2.2672 | 2.2672 | 2.2672 | 2.2672 | 1.0990 | 2.2012 | 2.7597 | 3.4873 | |
C4 | 2.5960 | 2.5969 | 1.4750 | 1.3340 | 3.5136 | 2.8097 | 2.8110 | 3.5146 | 2.1442 | 1.0990 | 2.1072 | 2.1072 | |
C5 | 3.7882 | 3.7911 | 2.5059 | 1.3340 | 4.5672 | 4.0417 | 4.0462 | 4.5712 | 2.6752 | 2.0757 | 1.0990 | 1.0990 | |
H6 | 1.0990 | 2.2434 | 2.2672 | 3.5136 | 4.5672 | 1.8497 | 3.1204 | 2.5130 | 2.5492 | 3.8600 | 4.7195 | 5.5014 | |
H7 | 1.0990 | 2.2434 | 2.2672 | 2.8097 | 4.0417 | 1.8497 | 2.5130 | 3.1204 | 3.1496 | 2.6197 | 4.6098 | 4.7095 | |
H8 | 2.2434 | 1.0990 | 2.2672 | 2.8110 | 4.0462 | 3.1204 | 2.5130 | 1.8497 | 3.1777 | 2.7074 | 4.6160 | 4.7137 | |
H9 | 2.2434 | 1.0990 | 2.2672 | 3.5146 | 4.5712 | 2.5130 | 3.1204 | 1.8497 | 2.5838 | 3.9200 | 4.7256 | 5.5049 | |
H10 | 2.2434 | 2.2672 | 1.0990 | 2.1442 | 2.6752 | 2.5492 | 3.1496 | 3.1777 | 2.5838 | 3.1077 | 2.4658 | 3.7670 | |
H11 | 2.8151 | 2.8649 | 2.2012 | 1.0990 | 2.0757 | 3.8600 | 2.6197 | 2.7074 | 3.9200 | 3.1077 | 3.0615 | 2.3757 | |
H12 | 4.1417 | 4.1459 | 2.7597 | 2.1072 | 1.0990 | 4.7195 | 4.6098 | 4.6160 | 4.7256 | 2.4658 | 3.0615 | 1.9093 | |
H13 | 4.6507 | 4.6533 | 3.4873 | 2.1072 | 1.0990 | 5.5014 | 4.7095 | 4.7137 | 5.5049 | 3.7670 | 2.3757 | 1.9093 |
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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