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 |
---|---|---|
0.09480 | 0.04186 | 0.02904 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCC | 1.405 | 2 | 9 | 2005Hub/Gra:1395-1409 | re | ||
rCC | 1.414 | 7 | 9 | 2005Hub/Gra:1395-1409 | re | ||
rCC | 1.484 | 7 | 8 | 2005Hub/Gra:1395-1409 | re | ||
rCC | 1.377 | 5 | 7 | 2005Hub/Gra:1395-1409 | re | ||
rCC | 1.407 | 3 | 5 | 2005Hub/Gra:1395-1409 | |||
rCC | 1.398 | 1 | 3 | 2005Hub/Gra:1395-1409 | re | ||
rCH | 1.080 | 9 | 17 | 2005Hub/Gra:1395-1409 | re | ||
rCH | 1.081 | 2 | 12 | 2005Hub/Gra:1395-1409 | |||
rCH | 1.083 | 5 | 15 | 2005Hub/Gra:1395-1409 | re | ||
rCH | 1.084 | 4 | 14 | 2005Hub/Gra:1395-1409 | re | ||
rCH | 1.081 | 1 | 11 | 2005Hub/Gra:1395-1409 | re | ||
aCCC | 109.65 | 9 | 2 | 10 | 2005Hub/Gra:1395-1409 | re | |
aCCC | 108.42 | 2 | 9 | 7 | 2005Hub/Gra:1395-1409 | ||
aCCC | 106.76 | 7 | 8 | 10 | 2005Hub/Gra:1395-1409 | ||
aCCC | 128.35 | 5 | 7 | 8 | 2005Hub/Gra:1395-1409 | ||
aCCC | 128.07 | 3 | 5 | 7 | 2005Hub/Gra:1395-1409 | ||
aCCC | 128.67 | 1 | 3 | 5 | 2005Hub/Gra:1395-1409 | ||
aCCC | 129.83 | 3 | 1 | 4 | 2005Hub/Gra:1395-1409 | ||
aCCH | 125.09 | 7 | 9 | 17 | 2005Hub/Gra:1395-1409 | ||
aCCH | 125.17 | 9 | 2 | 12 | 2005Hub/Gra:1395-1409 | ||
aCCH | 116.47 | 7 | 5 | 15 | 2005Hub/Gra:1395-1409 | ||
aCCH | 115.46 | 1 | 3 | 13 | 2005Hub/Gra:1395-1409 | ||
aCCH | 115.08 | 3 | 1 | 11 | 2005Hub/Gra:1395-1409 |
Bond Type | Count |
---|---|
C:C | 11 |
H-C | 8 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.0000 | 0.0000 | -2.5078 |
C2 | 0.0000 | 0.0000 | 2.6970 |
C3 | 0.0000 | 1.2661 | -1.9151 |
C4 | 0.0000 | -1.2661 | -1.9151 |
C5 | 0.0000 | 1.5965 | -0.5476 |
C6 | 0.0000 | -1.5965 | -0.5476 |
C7 | 0.0000 | 0.7420 | 0.5324 |
C8 | 0.0000 | -0.7420 | 0.5324 |
C9 | 0.0000 | 1.1497 | 1.8867 |
C10 | 0.0000 | -1.1497 | 1.8867 |
H11 | 0.0000 | 0.0000 | -3.5893 |
H12 | 0.0000 | 0.0000 | 3.7775 |
H13 | 0.0000 | 2.1025 | -2.6040 |
H14 | 0.0000 | -2.1025 | -2.6040 |
H15 | 0.0000 | 2.6560 | -0.3242 |
H16 | 0.0000 | -2.6560 | -0.3242 |
H17 | 0.0000 | 2.1745 | 2.2261 |
H18 | 0.0000 | -2.1745 | 2.2261 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | C9 | C10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 5.2048 | 1.3980 | 1.3980 | 2.5281 | 2.5281 | 3.1294 | 3.1294 | 4.5424 | 4.5424 | 1.0815 | 6.2853 | 2.1047 | 2.1047 | 3.4384 | 3.4384 | 5.2094 | 5.2094 | |
C2 | 5.2048 | 4.7827 | 4.7827 | 3.6161 | 3.6161 | 2.2882 | 2.2882 | 1.4066 | 1.4066 | 6.2863 | 1.0805 | 5.7027 | 5.7027 | 4.0227 | 4.0227 | 2.2249 | 2.2249 | |
C3 | 1.3980 | 4.7827 | 2.5322 | 1.4068 | 3.1725 | 2.5030 | 3.1659 | 3.8036 | 4.5044 | 2.0990 | 5.8317 | 1.0836 | 3.4383 | 2.1125 | 4.2325 | 4.2397 | 5.3840 | |
C4 | 1.3980 | 4.7827 | 2.5322 | 3.1725 | 1.4068 | 3.1659 | 2.5030 | 4.5044 | 3.8036 | 2.0990 | 5.8317 | 3.4383 | 1.0836 | 4.2325 | 2.1125 | 5.3840 | 4.2397 | |
C5 | 2.5281 | 3.6161 | 1.4068 | 3.1725 | 3.1930 | 1.3772 | 2.5758 | 2.4750 | 3.6698 | 3.4352 | 4.6103 | 2.1177 | 4.2322 | 1.0828 | 4.2584 | 2.8333 | 4.6812 | |
C6 | 2.5281 | 3.6161 | 3.1725 | 1.4068 | 3.1930 | 2.5758 | 1.3772 | 3.6698 | 2.4750 | 3.4352 | 4.6103 | 4.2322 | 2.1177 | 4.2584 | 1.0828 | 4.6812 | 2.8333 | |
C7 | 3.1294 | 2.2882 | 2.5030 | 3.1659 | 1.3772 | 2.5758 | 1.4840 | 1.4143 | 2.3265 | 4.1880 | 3.3288 | 3.4188 | 4.2342 | 2.0969 | 3.5043 | 2.2183 | 3.3726 | |
C8 | 3.1294 | 2.2882 | 3.1659 | 2.5030 | 2.5758 | 1.3772 | 1.4840 | 2.3265 | 1.4143 | 4.1880 | 3.3288 | 4.2342 | 3.4188 | 3.5043 | 2.0969 | 3.3726 | 2.2183 | |
C9 | 4.5424 | 1.4066 | 3.8036 | 4.5044 | 2.4750 | 3.6698 | 1.4143 | 2.3265 | 2.2994 | 5.5954 | 2.2129 | 4.5907 | 5.5447 | 2.6753 | 4.4013 | 1.0795 | 3.3415 | |
C10 | 4.5424 | 1.4066 | 4.5044 | 3.8036 | 3.6698 | 2.4750 | 2.3265 | 1.4143 | 2.2994 | 5.5954 | 2.2129 | 5.5447 | 4.5907 | 4.4013 | 2.6753 | 3.3415 | 1.0795 | |
H11 | 1.0815 | 6.2863 | 2.0990 | 2.0990 | 3.4352 | 3.4352 | 4.1880 | 4.1880 | 5.5954 | 5.5954 | 7.3668 | 2.3219 | 2.3219 | 4.2089 | 4.2089 | 6.2086 | 6.2086 | |
H12 | 6.2853 | 1.0805 | 5.8317 | 5.8317 | 4.6103 | 4.6103 | 3.3288 | 3.3288 | 2.2129 | 2.2129 | 7.3668 | 6.7189 | 6.7189 | 4.8865 | 4.8865 | 2.6712 | 2.6712 | |
H13 | 2.1047 | 5.7027 | 1.0836 | 3.4383 | 2.1177 | 4.2322 | 3.4188 | 4.2342 | 4.5907 | 5.5447 | 2.3219 | 6.7189 | 4.2050 | 2.3460 | 5.2764 | 4.8306 | 6.4516 | |
H14 | 2.1047 | 5.7027 | 3.4383 | 1.0836 | 4.2322 | 2.1177 | 4.2342 | 3.4188 | 5.5447 | 4.5907 | 2.3219 | 6.7189 | 4.2050 | 5.2764 | 2.3460 | 6.4516 | 4.8306 | |
H15 | 3.4384 | 4.0227 | 2.1125 | 4.2325 | 1.0828 | 4.2584 | 2.0969 | 3.5043 | 2.6753 | 4.4013 | 4.2089 | 4.8865 | 2.3460 | 5.2764 | 5.3120 | 2.5954 | 5.4624 | |
H16 | 3.4384 | 4.0227 | 4.2325 | 2.1125 | 4.2584 | 1.0828 | 3.5043 | 2.0969 | 4.4013 | 2.6753 | 4.2089 | 4.8865 | 5.2764 | 2.3460 | 5.3120 | 5.4624 | 2.5954 | |
H17 | 5.2094 | 2.2249 | 4.2397 | 5.3840 | 2.8333 | 4.6812 | 2.2183 | 3.3726 | 1.0795 | 3.3415 | 6.2086 | 2.6712 | 4.8306 | 6.4516 | 2.5954 | 5.4624 | 4.3490 | |
H18 | 5.2094 | 2.2249 | 5.3840 | 4.2397 | 4.6812 | 2.8333 | 3.3726 | 2.2183 | 3.3415 | 1.0795 | 6.2086 | 2.6712 | 6.4516 | 4.8306 | 5.4624 | 2.5954 | 4.3490 |
squib | reference | DOI |
---|---|---|
2005Hub/Gra:1395-1409 | S Huber, G Grassi, A Bauder "Structure and symmetry of azulene as determined from microwave spectra of isotopomers" Molecular Physics, 103:10, 1395-1409, 2005 | 10.1080/00268970500038451 |
2007Tho/The:1309-1314 | S. Thorwirth, P Theule, CA Gottlieb, MC McCarthy, P Thaddeus "ROTATIONAL SPECTRA OF SMALL PAHs: ACENAPHTHYLENE, AZULENE, AND FLUORENE" Astrophysical Journal 662 1309 - 1314, 2007 | 10.1086/518026 |
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