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 |
---|---|---|
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCC | 1.514 | 1 | 2 | 1987Kuchitsu(II/15) | |||
rCO | 1.410 | 2 | 6 | 1987Kuchitsu(II/15) | |||
rCH | 1.140 | 1 | 4 | 1987Kuchitsu(II/15) | |||
rOH | 0.980 | 6 | 8 | 1987Kuchitsu(II/15) | non H bonded H | ||
aCCC | 112 | 2 | 1 | 3 | 1987Kuchitsu(II/15) | ||
aCCO | 108 | 1 | 3 | 7 | 1987Kuchitsu(II/15) | to O with H that hydrogen bonds to other O | |
aCCO | 112 | 1 | 2 | 6 | 1987Kuchitsu(II/15) | to O receiving the H bond | |
aHOC | 109 | 3 | 7 | 9 | 1987Kuchitsu(II/15) | O has H that hydrogen bonds | |
aHOC | 97 | 2 | 6 | 8 | 1987Kuchitsu(II/15) | ||
aHCC | 109 | 1 | 2 | 10 | 1987Kuchitsu(II/15) | ||
dOCCC | 68 | 2 | 1 | 3 | 7 | 1987Kuchitsu(II/15) | O has H that hydrogen bonds |
dOCCC | 61 | 3 | 1 | 2 | 6 | 1987Kuchitsu(II/15) | O that receives hydrogen bond |
dCCOH | 46 | 1 | 3 | 7 | 9 | 1987Kuchitsu(II/15) | O with hydrogen bonding H |
dCCOH | 180 | 1 | 2 | 6 | 8 | 1987Kuchitsu(II/15) | O w/o hydrogen bonding H |
Bond Type | Count |
---|---|
H-C | 6 |
H-O | 2 |
C-C | 2 |
C-O | 2 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.4040 | 1.1647 | 0.0128 |
C2 | -1.3687 | -0.0019 | -0.0138 |
C3 | 1.0393 | 0.7076 | -0.0018 |
H4 | -0.5895 | 1.7783 | 0.9555 |
H5 | -0.5937 | 1.8240 | -0.8977 |
O6 | -0.6128 | -1.1917 | -0.0448 |
O7 | 1.1479 | -0.6978 | -0.0367 |
H8 | 0.1470 | -1.1288 | 0.6626 |
H9 | 2.0963 | -0.9444 | -0.0449 |
H10 | -2.0271 | 0.0398 | 0.9159 |
H11 | -2.0314 | 0.0855 | -0.9372 |
H12 | 1.5614 | 1.0971 | 0.9337 |
H13 | 1.5572 | 1.1427 | -0.9194 |
C1 | C2 | C3 | H4 | H5 | O6 | O7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5140 | 1.5140 | 1.1400 | 1.1400 | 2.3664 | 2.4248 | 2.4466 | 3.2716 | 2.1716 | 2.1716 | 2.1715 | 2.1716 | |
C2 | 1.5140 | 2.5103 | 2.1716 | 2.1716 | 1.4100 | 2.6111 | 2.0061 | 3.5910 | 1.1400 | 1.1400 | 3.2697 | 3.2697 | |
C3 | 1.5140 | 2.5103 | 2.1716 | 2.1716 | 2.5177 | 1.4100 | 2.1470 | 1.9617 | 3.2697 | 3.2697 | 1.1400 | 1.1400 | |
H4 | 1.1400 | 2.1716 | 2.1716 | 1.8537 | 3.1340 | 3.1834 | 3.0132 | 3.9532 | 2.2563 | 2.9201 | 2.2563 | 2.9201 | |
H5 | 1.1400 | 2.1716 | 2.1716 | 1.8537 | 3.1340 | 3.1834 | 3.4208 | 3.9532 | 2.9201 | 2.2563 | 2.9201 | 2.2563 | |
O6 | 2.3664 | 1.4100 | 2.5177 | 3.1340 | 3.1340 | 1.8287 | 1.0400 | 2.7204 | 2.1071 | 2.1071 | 3.3051 | 3.3051 | |
O7 | 2.4248 | 2.6111 | 1.4100 | 3.1834 | 3.1834 | 1.8287 | 1.2948 | 0.9800 | 3.3959 | 3.3959 | 2.0819 | 2.0819 | |
H8 | 2.4466 | 2.0061 | 2.1470 | 3.0132 | 3.4208 | 1.0400 | 1.2948 | 2.0819 | 2.4812 | 2.9629 | 2.6512 | 3.1066 | |
H9 | 3.2716 | 3.5910 | 1.9617 | 3.9532 | 3.9532 | 2.7204 | 0.9800 | 2.0819 | 4.3468 | 4.3468 | 2.3263 | 2.3263 | |
H10 | 2.1716 | 1.1400 | 3.2697 | 2.2563 | 2.9201 | 2.1071 | 3.3959 | 2.4812 | 4.3468 | 1.8537 | 3.7411 | 4.1752 | |
H11 | 2.1716 | 1.1400 | 3.2697 | 2.9201 | 2.2563 | 2.1071 | 3.3959 | 2.9629 | 4.3468 | 1.8537 | 4.1752 | 3.7411 | |
H12 | 2.1715 | 3.2697 | 1.1400 | 2.2563 | 2.9201 | 3.3051 | 2.0819 | 2.6512 | 2.3263 | 3.7411 | 4.1752 | 1.8537 | |
H13 | 2.1716 | 3.2697 | 1.1400 | 2.9201 | 2.2563 | 3.3051 | 2.0819 | 3.1066 | 2.3263 | 4.1752 | 3.7411 | 1.8537 |
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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