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Hexafluoro-2,3-bis(trifluoromethyl)-2,3-butanediol |
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ID: API-42791 CAS:918-21-8 Supplier:APIchem SMILES:FC(F)(F)C(O)(C(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F ChemMol.com FORMULA: C6H2F12O2
MASS: 334.0597
EXACT MASS: 333.9863179
INTERATOMIC DISTANCES
F 1 F 2 F 3 F 4 F 5 F 6
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F 1 0.0000
F 2 1.0000 0.0000
F 3 0.9999 1.7319 0.0000
F 4 3.0642 2.1518 3.3842 0.0000
F 5 1.6599 0.7483 2.1384 1.4142 0.0000
F 6 3.3829 2.6139 3.4607 0.8452 1.8794 0.0000
F 7 4.4997 4.3777 3.8349 3.8032 3.9664 3.0497
F 8 3.7875 3.9782 2.9254 4.1469 3.8032 3.5848
F 9 3.5029 3.1610 3.0899 2.3942 2.6458 1.6779
F 10 4.1358 4.4677 3.1932 4.8365 4.3813 4.3039
F 11 2.8245 3.3288 1.8401 4.2342 3.4253 3.9261
F 12 4.1357 4.2042 3.3415 4.0745 3.9312 3.4254
O 13 1.8999 2.3296 0.9936 3.3859 2.4496 3.2148
O 14 2.9595 2.4953 2.7224 1.7320 1.9318 1.1472
C 15 2.5236 2.5795 1.8436 2.9093 2.3942 2.5229
C 16 2.0000 1.7320 1.7321 2.0000 1.4142 1.8126
C 17 3.2767 3.5082 2.4078 3.8637 3.3859 3.3830
C 18 3.5082 3.4509 2.8378 3.2348 3.1196 2.6140
C 19 2.3863 1.6778 2.4953 1.0000 1.0000 1.0000
C 20 1.0001 1.0000 1.0000 2.3863 1.1737 2.5229
H 21 2.0232 2.6706 1.0233 3.9611 2.9210 3.8278
H 22 3.4941 2.9174 3.3281 1.6279 2.2647 0.8334
F 7 F 8 F 9 F 10 F 11 F 12
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F 7 0.0000
F 8 1.4143 0.0000
F 9 1.4142 2.0000 0.0000
F 10 2.0000 0.7320 2.7320 0.0000
F 11 2.7321 1.4142 2.7321 1.4142 0.0000
F 12 0.8631 0.5741 1.7605 1.1471 1.9696 0.0000
O 13 2.9093 1.9318 2.3942 2.2360 1.0000 2.3586
O 14 2.1298 2.4496 0.7321 3.1623 2.8285 2.3428
C 15 2.0000 1.4142 1.4142 2.0000 1.4143 1.6382
C 16 2.6458 2.3942 1.5060 3.0000 2.2362 2.5235
C 17 1.7320 0.5176 1.9318 1.0000 1.0001 0.9999
C 18 1.0000 1.0001 1.0000 1.7320 1.9319 0.8452
C 19 3.1196 3.2349 1.7321 3.8982 3.2349 3.2381
C 20 3.5529 3.0064 2.5038 3.4716 2.3428 3.2766
H 21 3.3411 2.1764 2.9807 2.2844 0.8744 2.6831
H 22 2.2171 2.8508 0.8733 3.5808 3.4005 2.6338
O 13 O 14 C 15 C 16 C 17 C 18
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O 13 0.0000
O 14 2.2361 0.0000
C 15 1.0001 1.4142 0.0000
C 16 1.4143 1.0000 1.0001 0.0000
C 17 1.4142 2.2361 1.0000 2.0000 0.0000
C 18 1.9319 1.5060 1.0000 1.7321 1.0000 0.0000
C 19 2.3942 1.0000 1.9319 1.0000 2.9093 2.3942
C 20 1.3434 1.9696 1.6383 1.0000 2.5235 2.5795
H 21 0.6200 2.8552 1.5680 2.0195 1.6848 2.4106
H 22 2.8529 0.6200 1.9934 1.5968 2.7199 1.8560
C 19 C 20 H 21 H 22
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C 19 0.0000
C 20 1.5321 0.0000
H 21 2.9807 1.7567 0.0000
H 22 1.2648 2.5257 3.4711 0.0000
ATOMIC CHARGES
F 1 -0.1671561013
F 2 -0.1671561013
F 3 -0.1671561013
F 4 -0.1671561013
F 5 -0.1671561013
F 6 -0.1671561013
F 7 -0.1671561013
F 8 -0.1671561013
F 9 -0.1671561013
F 10 -0.1671561013
F 11 -0.1671561013
F 12 -0.1671561013
O 13 -0.3707374058
O 14 -0.3707374058
C 15 0.3022208576
C 16 0.3022208576
C 17 0.4302693068
C 18 0.4302693068
C 19 0.4302693068
C 20 0.4302693068
H 21 0.2109145423
H 22 0.2109145423
BOND ANGLES
21 13 15 HO O3 C3 150.011
13 15 16 O3 C3 C3 90.000
13 15 17 O3 C3 C3 89.997
13 15 18 O3 C3 C3 149.999
15 13 21 C3 O3 HO 150.011
22 14 16 HO O3 C3 160.002
14 16 19 O3 C3 C3 60.001
14 16 20 O3 C3 C3 160.003
16 14 22 C3 O3 HO 160.002
17 15 16 C3 C3 C3 179.974
15 16 19 C3 C3 C3 149.999
15 16 20 C3 C3 C3 110.000
18 15 16 C3 C3 C3 120.001
15 16 19 C3 C3 C3 149.999
15 16 20 C3 C3 C3 110.000
16 15 17 C3 C3 C3 179.974
18 15 17 C3 C3 C3 60.001
16 15 18 C3 C3 C3 120.001
17 15 18 C3 C3 C3 60.001
20 16 19 C3 C3 C3 100.001
19 16 20 C3 C3 C3 100.001
TORSION ANGLES
21 13 15 16 179.974
21 13 15 17 0.026
21 13 15 18 0.026
22 14 16 15 179.974
22 14 16 19 0.026
22 14 16 20 0.026
13 15 16 14 179.974
13 15 16 19 179.974
13 15 16 20 0.026
17 15 16 14 179.974
17 15 16 19 179.974
17 15 16 20 0.026
18 15 16 14 0.026
18 15 16 19 0.026
18 15 16 20 179.974
13 15 17 10 179.974
13 15 17 11 0.026
13 15 17 12 179.974
16 15 17 10 179.974
16 15 17 11 0.026
16 15 17 12 179.974
18 15 17 10 0.026
18 15 17 11 179.974
18 15 17 12 0.026
13 15 18 7 0.026
13 15 18 8 0.026
13 15 18 9 179.974
16 15 18 7 179.974
16 15 18 8 179.974
16 15 18 9 0.026
17 15 18 7 0.026
17 15 18 8 0.026
17 15 18 9 179.974
14 16 19 4 179.974
14 16 19 5 179.974
14 16 19 6 0.026
15 16 19 4 179.974
15 16 19 5 179.974
15 16 19 6 0.026
20 16 19 4 0.026
20 16 19 5 0.026
20 16 19 6 179.974
14 16 20 1 0.026
14 16 20 2 0.026
14 16 20 3 179.974
15 16 20 1 179.974
15 16 20 2 179.974
15 16 20 3 0.026
19 16 20 1 0.026
19 16 20 2 0.026
19 16 20 3 179.974
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