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 |
---|---|---|
0.85366 | 0.14421 | 0.14104 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCC | 1.337 | 2 | 3 | 1992Kuchitsu(II/21) | |||
rCC | 1.502 | 1 | 2 | 1992Kuchitsu(II/21) | |||
rCO | 1.428 | 1 | 4 | 1992Kuchitsu(II/21) | |||
rCH | 1.078 | 3 | 8 | 1992Kuchitsu(II/21) | end C to O side H | ||
rCH | 1.091 | 3 | 9 | 1992Kuchitsu(II/21) | end C to opp side O H | ||
rCH | 1.092 | 2 | 7 | 1992Kuchitsu(II/21) | middle C | ||
rCH | 1.096 | 1 | 5 | 1992Kuchitsu(II/21) | C next to O | ||
rCH | 1.102 | 1 | 6 | 1992Kuchitsu(II/21) | C next to O | ||
rOH | 0.960 | 4 | 10 | 1992Kuchitsu(II/21) | |||
aCCC | 123.9 | 1 | 2 | 3 | 1992Kuchitsu(II/21) | ||
aCCO | 111.8 | 2 | 1 | 4 | 1992Kuchitsu(II/21) | ||
aHCC | 122 | 2 | 3 | 8 | 1992Kuchitsu(II/21) | outside H | |
aHCC | 119.8 | 2 | 3 | 9 | 1992Kuchitsu(II/21) | outside H | |
aHCC | 121 | 3 | 2 | 7 | 1992Kuchitsu(II/21) | towards end C | |
aHCC | 107.7 | 2 | 1 | 5 | 1992Kuchitsu(II/21) | ||
aHCO | 113.3 | 4 | 1 | 5 | 1992Kuchitsu(II/21) | ||
aHCC | 108 | 2 | 1 | 6 | 1992Kuchitsu(II/21) | ||
aHCO | 107.3 | 4 | 1 | 6 | 1992Kuchitsu(II/21) | ||
aHOC | 107.3 | 1 | 4 | 10 | 1992Kuchitsu(II/21) | ||
dCCCO | -122.9 | 3 | 2 | 1 | 4 | 1992Kuchitsu(II/21) | |
dCCOH | 55.9 | 2 | 1 | 4 | 10 | 1992Kuchitsu(II/21) |
Bond Type | Count |
---|---|
H-C | 5 |
H-O | 1 |
C-C | 1 |
C=C | 1 |
C-O | 1 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.5612 | -0.5724 | 0.1206 |
C2 | 0.7021 | 0.1891 | 0.4094 |
C3 | 1.8384 | 0.0528 | -0.2727 |
O4 | -1.6567 | 0.2923 | -0.1596 |
H5 | -0.2958 | -1.2779 | -0.7135 |
H6 | -0.8201 | -1.1509 | 1.0140 |
H7 | 0.6253 | 0.9264 | 1.2199 |
H8 | 1.8874 | -0.6738 | -1.0965 |
H9 | 2.7226 | 0.6206 | -0.0601 |
H10 | -1.3939 | 0.8550 | -0.8945 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5031 | 2.5107 | 1.4235 | 1.1242 | 1.0954 | 2.2051 | 2.7363 | 3.4985 | 1.9394 | |
C2 | 1.5031 | 1.3323 | 2.4287 | 2.0997 | 2.1162 | 1.0984 | 2.1017 | 2.1187 | 2.5567 | |
C3 | 2.5107 | 1.3323 | 3.5051 | 2.5534 | 3.1894 | 2.1125 | 1.0995 | 1.0721 | 3.3879 | |
O4 | 1.4235 | 2.4287 | 3.5051 | 2.1504 | 2.0396 | 2.7409 | 3.7910 | 4.3927 | 0.9622 | |
H5 | 1.1242 | 2.0997 | 2.5534 | 2.1504 | 1.8098 | 3.0733 | 2.2974 | 3.6252 | 2.4058 | |
H6 | 1.0954 | 2.1162 | 3.1894 | 2.0396 | 1.8098 | 2.5390 | 3.4659 | 4.1040 | 2.8276 | |
H7 | 2.2051 | 1.0984 | 2.1125 | 2.7409 | 3.0733 | 2.5390 | 3.0853 | 2.4760 | 2.9245 | |
H8 | 2.7363 | 2.1017 | 1.0995 | 3.7910 | 2.2974 | 3.4659 | 3.0853 | 1.8567 | 3.6256 | |
H9 | 3.4985 | 2.1187 | 1.0721 | 4.3927 | 3.6252 | 4.1040 | 2.4760 | 1.8567 | 4.2067 | |
H10 | 1.9394 | 2.5567 | 3.3879 | 0.9622 | 2.4058 | 2.8276 | 2.9245 | 3.6256 | 4.2067 |
squib | reference | DOI |
---|---|---|
1986Van/Pyc:33 | F Vanhouteghem, W Pyckhout, C van Alsenoy, L van den Enden, " The molecular structure of gaseous allyl alcohol determined from electron diffraction, microwave, infrared and geometry-relaxed ab-initio data" J. Mol. Struct. 140 (1986), 33-48 | 10.1016/0022-2860(86)80144-2 |
1992Kuchitsu(II/21) | Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 21: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1992. |
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