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 |
---|---|---|
0.28443 | 0.13928 | 0.09514 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCC | 1.340 | 1 | 2 | 1987Kuchitsu(II/15) | |||
rCC | 1.463 | 2 | 3 | 1987Kuchitsu(II/15) | both C's have = | ||
rCC | 1.512 | 2 | 5 | 1987Kuchitsu(II/15) | to methyl C | ||
rCH | 1.076 | 1 | 6 | 1987Kuchitsu(II/15) | average, not methyl C | ||
rCH | 1.110 | 5 | 11 | 1987Kuchitsu(II/15) | average, methyl C | ||
aCCC | 121.4 | 1 | 2 | 3 | 1987Kuchitsu(II/15) | middle C has methyl C | |
aCCC | 127.3 | 2 | 3 | 4 | 1987Kuchitsu(II/15) | middle C is CH | |
aCCC | 121 | 1 | 2 | 5 | 1987Kuchitsu(II/15) | end C to methyl C | |
aHCC | 124.3 | 2 | 1 | 6 | 1987Kuchitsu(II/15) | to CH2 groups | |
aHCC | 123.4 | 4 | 3 | 8 | 1987Kuchitsu(II/15) | to CH group from end | |
aHCC | 109.1 | 2 | 5 | 11 | 1987Kuchitsu(II/15) | to CH3 group | |
aHCH | 109.84 | 11 | 5 | 12 | 1987Kuchitsu(II/15) | from symmetry, methyl group |
Bond Type | Count |
---|---|
H-C | 8 |
C-C | 2 |
C=C | 2 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.5485 | 1.7492 | 0.0000 |
C2 | 0.0000 | 0.5266 | 0.0000 |
C3 | 0.8273 | -0.6800 | 0.0000 |
C4 | 0.4073 | -1.9525 | 0.0000 |
C5 | -1.5013 | 0.3467 | 0.0000 |
H6 | 1.6077 | 1.9386 | 0.0000 |
H7 | -0.0142 | 2.6663 | 0.0000 |
H8 | 1.8660 | -0.3990 | 0.0000 |
H9 | -0.6268 | -2.2497 | 0.0000 |
H10 | 1.0614 | -2.8069 | 0.0000 |
H11 | -1.9867 | 1.3449 | 0.0000 |
H12 | -1.7995 | -0.2173 | 0.9084 |
H13 | -1.7995 | -0.2173 | -0.9084 |
C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3400 | 2.4452 | 3.7044 | 2.4837 | 1.0760 | 1.0760 | 2.5201 | 4.1681 | 4.5849 | 2.5673 | 3.1946 | 3.1946 | |
C2 | 1.3400 | 1.4630 | 2.5124 | 1.5120 | 2.1397 | 2.1397 | 2.0830 | 2.8462 | 3.4984 | 2.1486 | 2.1486 | 2.1486 | |
C3 | 2.4452 | 1.4630 | 1.3400 | 2.5448 | 2.7324 | 3.4505 | 1.0760 | 2.1397 | 2.1397 | 3.4668 | 2.8176 | 2.8176 | |
C4 | 3.7044 | 2.5124 | 1.3400 | 2.9881 | 4.0720 | 4.6380 | 2.1309 | 1.0760 | 1.0760 | 4.0748 | 2.9506 | 2.9506 | |
C5 | 2.4837 | 1.5120 | 2.5448 | 2.9881 | 3.4928 | 2.7553 | 3.4488 | 2.7397 | 4.0635 | 1.1100 | 1.1100 | 1.1100 | |
H6 | 1.0760 | 2.1397 | 2.7324 | 4.0720 | 3.4928 | 1.7778 | 2.3518 | 4.7471 | 4.7768 | 3.6432 | 4.1330 | 4.1330 | |
H7 | 1.0760 | 2.1397 | 3.4505 | 4.6380 | 2.7553 | 1.7778 | 3.5961 | 4.9540 | 5.5779 | 2.3742 | 3.5110 | 3.5110 | |
H8 | 2.5201 | 2.0830 | 1.0760 | 2.1309 | 3.4488 | 2.3518 | 3.5961 | 3.1047 | 2.5387 | 4.2290 | 3.7807 | 3.7807 | |
H9 | 4.1681 | 2.8462 | 2.1397 | 1.0760 | 2.7397 | 4.7471 | 4.9540 | 3.1047 | 1.7778 | 3.8432 | 2.5162 | 2.5162 | |
H10 | 4.5849 | 3.4984 | 2.1397 | 1.0760 | 4.0635 | 4.7768 | 5.5779 | 2.5387 | 1.7778 | 5.1505 | 3.9643 | 3.9643 | |
H11 | 2.5673 | 2.1486 | 3.4668 | 4.0748 | 1.1100 | 3.6432 | 2.3742 | 4.2290 | 3.8432 | 5.1505 | 1.8167 | 1.8167 | |
H12 | 3.1946 | 2.1486 | 2.8176 | 2.9506 | 1.1100 | 4.1330 | 3.5110 | 3.7807 | 2.5162 | 3.9643 | 1.8167 | 1.8167 | |
H13 | 3.1946 | 2.1486 | 2.8176 | 2.9506 | 1.1100 | 4.1330 | 3.5110 | 3.7807 | 2.5162 | 3.9643 | 1.8167 | 1.8167 |
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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