Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCC | 1.540 | 5 | 8 | 1987Kuchitsu(II/15) | |||
rCO | 1.420 | 1 | 8 | 1987Kuchitsu(II/15) | |||
rCH | 1.095 | 5 | 6 | 1987Kuchitsu(II/15) | |||
rOH | 1.000 | 1 | 2 | 1987Kuchitsu(II/15) | |||
aCCC | 112.2 | 5 | 8 | 10 | 1987Kuchitsu(II/15) | ||
aHOC | 108 | 2 | 1 | 8 | 1987Kuchitsu(II/15) | ||
aCCO | 108.1 | 1 | 8 | 5 | 1987Kuchitsu(II/15) | ||
aHCC | 109.5 | 6 | 5 | 8 | 1987Kuchitsu(II/15) | ||
dHOCC | 45.8 | 2 | 1 | 8 | 10 | 1987Kuchitsu(II/15) | in attached order |
dOCCO | 58.4 | 1 | 8 | 5 | 3 | 1987Kuchitsu(II/15) | |
dHOCC | 166.4 | 2 | 1 | 8 | 5 | 1987Kuchitsu(II/15) | HO-middle C-C next to O |
aHCO | 105 | 2 | 1 | 8 | 1987Kuchitsu(II/15) | !assumed | |
dHCCC | 180 | 5 | 8 | 10 | 13 | 1987Kuchitsu(II/15) | !assumed |
Bond Type | Count |
---|---|
H-C | 6 |
H-O | 2 |
C-C | 2 |
C-O | 2 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.7246 | 1.2702 | -0.4174 |
H2 | 0.1040 | 2.0031 | -0.1384 |
O3 | -1.5556 | -0.2721 | -0.5724 |
H4 | -0.9884 | -0.9396 | -1.0547 |
C5 | -0.9608 | -0.0235 | 0.6929 |
H6 | -1.4120 | 0.9122 | 1.0392 |
H7 | -1.1267 | -0.9398 | 1.2690 |
C8 | 0.5503 | 0.1827 | 0.4789 |
H9 | 1.0258 | 0.4207 | 1.4361 |
C10 | 1.2254 | -1.0572 | -0.1362 |
H11 | 0.7714 | -1.2761 | -1.1084 |
H12 | 2.2948 | -0.8631 | -0.2688 |
H13 | 1.0906 | -1.9153 | 0.5305 |
O1 | H2 | O3 | H4 | C5 | H6 | H7 | C8 | H9 | C10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.0000 | 2.7572 | 2.8677 | 2.3972 | 2.6105 | 3.3399 | 1.4200 | 2.0610 | 2.3972 | 2.6388 | 2.6531 | 3.3437 | |
H2 | 1.0000 | 2.8494 | 3.2699 | 2.4355 | 2.2079 | 3.4865 | 1.9733 | 2.4151 | 3.2593 | 3.4841 | 3.6099 | 4.0957 | |
O3 | 2.7572 | 2.8494 | 1.0000 | 1.4200 | 2.0051 | 2.0051 | 2.3972 | 3.3433 | 2.9224 | 2.5904 | 3.9074 | 3.3045 | |
H4 | 2.8677 | 3.2699 | 1.0000 | 1.9733 | 2.8272 | 2.3278 | 2.4452 | 3.4802 | 2.3996 | 1.7925 | 3.3768 | 2.7906 | |
C5 | 2.3972 | 2.4355 | 1.4200 | 1.9733 | 1.0950 | 1.0950 | 1.5400 | 2.1671 | 2.5564 | 2.7953 | 3.4970 | 2.7953 | |
H6 | 2.6105 | 2.2079 | 2.0051 | 2.8272 | 1.0950 | 1.8879 | 2.1671 | 2.5183 | 3.4951 | 3.7640 | 4.3131 | 3.8101 | |
H7 | 3.3399 | 3.4865 | 2.0051 | 2.3278 | 1.0950 | 1.8879 | 2.1671 | 2.5519 | 2.7424 | 3.0607 | 3.7521 | 2.5326 | |
C8 | 1.4200 | 1.9733 | 2.3972 | 2.4452 | 1.5400 | 2.1671 | 2.1671 | 1.0950 | 1.5400 | 2.1671 | 2.1671 | 2.1671 | |
H9 | 2.0610 | 2.4151 | 3.3433 | 3.4802 | 2.1671 | 2.5183 | 2.5519 | 1.0950 | 2.1671 | 3.0689 | 2.4830 | 2.5063 | |
C10 | 2.3972 | 3.2593 | 2.9224 | 2.3996 | 2.5564 | 3.4951 | 2.7424 | 1.5400 | 2.1671 | 1.0950 | 1.0950 | 1.0950 | |
H11 | 2.6388 | 3.4841 | 2.5904 | 1.7925 | 2.7953 | 3.7640 | 3.0607 | 2.1671 | 3.0689 | 1.0950 | 1.7878 | 1.7879 | |
H12 | 2.6531 | 3.6099 | 3.9074 | 3.3768 | 3.4970 | 4.3131 | 3.7521 | 2.1671 | 2.4830 | 1.0950 | 1.7878 | 1.7878 | |
H13 | 3.3437 | 4.0957 | 3.3045 | 2.7906 | 2.7953 | 3.8101 | 2.5326 | 2.1671 | 2.5063 | 1.0950 | 1.7879 | 1.7878 |
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. |
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