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 |
---|---|---|
0.31512 | 0.30843 | 0.15580 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCO | 1.362 | 1 | 2 | 1966Herzberg | |||
rCC | 1.361 | 2 | 4 | 1966Herzberg | |||
rCC | 1.431 | 4 | 5 | 1966Herzberg | |||
rCH | 1.076 | 2 | 6 | 1966Herzberg | |||
aCOC | 106.6 | 2 | 1 | 3 | 1966Herzberg | ||
aCCO | 110.7 | 1 | 2 | 4 | 1966Herzberg | ||
aCCC | 106.1 | 2 | 4 | 5 | 1966Herzberg | ||
aHCC | 127.9 | 2 | 4 | 8 | 1966Herzberg | ||
aHCO | 115.9 | 1 | 2 | 6 | 1966Herzberg | ||
aHCC | 133.4 | 4 | 2 | 6 | 1966Herzberg | by symmetry | |
aHCC | 126 | 5 | 4 | 8 | 1966Herzberg | by symmetry |
Bond Type | Count |
---|---|
C-O | 2 |
C=C | 2 |
C-C | 1 |
H-C | 4 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.0000 | 0.0000 | 1.1626 |
C2 | 0.0000 | 1.0920 | 0.3487 |
C3 | 0.0000 | -1.0920 | 0.3487 |
C4 | 0.0000 | 0.7169 | -0.9596 |
C5 | 0.0000 | -0.7169 | -0.9596 |
H6 | 0.0000 | 2.0473 | 0.8439 |
H7 | 0.0000 | -2.0473 | 0.8439 |
H8 | 0.0000 | 1.3509 | -1.8290 |
H9 | 0.0000 | -1.3509 | -1.8290 |
O1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 1.3620 | 1.3620 | 2.2401 | 2.2401 | 2.0720 | 2.0720 | 3.2825 | 3.2825 | |
C2 | 1.3620 | 2.1840 | 1.3610 | 2.2324 | 1.0760 | 3.1781 | 2.1930 | 3.2726 | |
C3 | 1.3620 | 2.1840 | 2.2324 | 1.3610 | 3.1781 | 1.0760 | 3.2726 | 2.1930 | |
C4 | 2.2401 | 1.3610 | 2.2324 | 1.4338 | 2.2411 | 3.3005 | 1.0760 | 2.2431 | |
C5 | 2.2401 | 2.2324 | 1.3610 | 1.4338 | 3.3005 | 2.2411 | 2.2431 | 1.0760 | |
H6 | 2.0720 | 1.0760 | 3.1781 | 2.2411 | 3.3005 | 4.0946 | 2.7621 | 4.3234 | |
H7 | 2.0720 | 3.1781 | 1.0760 | 3.3005 | 2.2411 | 4.0946 | 4.3234 | 2.7621 | |
H8 | 3.2825 | 2.1930 | 3.2726 | 1.0760 | 2.2431 | 2.7621 | 4.3234 | 2.7017 | |
H9 | 3.2825 | 3.2726 | 2.1930 | 2.2431 | 1.0760 | 4.3234 | 2.7621 | 2.7017 |
squib | reference | DOI |
---|---|---|
1966Herzberg | Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966 |
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