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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C19H16 (Triphenylmethane)
1A C3
1910171554
InChI=1S/C19H16/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H INChIKey=AAAQKTZKLRYKHR-UHFFFAOYSA-N
B3LYP/SDD
Point group is C3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7548 |
|
-0.0000 |
0.0000 |
0.7548 |
| H2 |
0.0000 |
0.0000 |
1.8553 |
|
-0.0000 |
0.0000 |
1.8553 |
| C3 |
0.0000 |
1.4799 |
0.3319 |
|
-1.4307 |
0.3781 |
0.3319 |
| C4 |
1.2816 |
-0.7399 |
0.3319 |
|
1.0428 |
1.0500 |
0.3319 |
| C5 |
-1.2816 |
-0.7399 |
0.3319 |
|
0.3879 |
-1.4281 |
0.3319 |
| C6 |
0.7020 |
1.9490 |
-0.7980 |
|
-1.7049 |
1.1767 |
-0.7980 |
| C7 |
1.3369 |
-1.5824 |
-0.7980 |
|
1.8715 |
0.8882 |
-0.7980 |
| C8 |
-2.0389 |
-0.3666 |
-0.7980 |
|
-0.1666 |
-2.0648 |
-0.7980 |
| C9 |
-0.7541 |
2.4056 |
1.0885 |
|
-2.5184 |
-0.1143 |
1.0885 |
| C10 |
2.4603 |
-0.5498 |
1.0885 |
|
1.1602 |
2.2382 |
1.0885 |
| C11 |
-1.7063 |
-1.8558 |
1.0885 |
|
1.3582 |
-2.1239 |
1.0885 |
| C12 |
0.6502 |
3.3086 |
-1.1641 |
|
-3.0326 |
1.4740 |
-1.1641 |
| C13 |
2.5403 |
-2.2174 |
-1.1641 |
|
2.7929 |
1.8893 |
-1.1641 |
| C14 |
-3.1904 |
-1.0912 |
-1.1641 |
|
0.2398 |
-3.3634 |
-1.1641 |
| C15 |
-0.8078 |
3.7632 |
0.7280 |
|
-3.8447 |
0.1806 |
0.7280 |
| C16 |
3.6630 |
-1.1820 |
0.7280 |
|
2.0787 |
3.2393 |
0.7280 |
| C17 |
-2.8551 |
-2.5812 |
0.7280 |
|
1.7660 |
-3.4199 |
0.7280 |
| C18 |
-0.1046 |
4.2214 |
-0.4043 |
|
-4.1080 |
0.9776 |
-0.4043 |
| C19 |
3.7081 |
-2.0201 |
-0.4043 |
|
2.9006 |
3.0688 |
-0.4043 |
| C20 |
-3.6035 |
-2.2013 |
-0.4043 |
|
1.2074 |
-4.0464 |
-0.4043 |
| H21 |
1.3003 |
1.2579 |
-1.3854 |
|
-0.8839 |
1.5786 |
-1.3854 |
| H22 |
0.4392 |
-1.7551 |
-1.3854 |
|
1.8090 |
-0.0238 |
-1.3854 |
| H23 |
-1.7395 |
0.4972 |
-1.3854 |
|
-0.9252 |
-1.5547 |
-1.3854 |
| H24 |
-1.3051 |
2.0583 |
1.9611 |
|
-2.3234 |
-0.7358 |
1.9611 |
| H25 |
2.4351 |
0.1011 |
1.9611 |
|
0.5245 |
2.3801 |
1.9611 |
| H26 |
-1.1300 |
-2.1594 |
1.9611 |
|
1.7990 |
-1.6442 |
1.9611 |
| H27 |
1.2008 |
3.6523 |
-2.0371 |
|
-3.2242 |
2.0942 |
-2.0371 |
| H28 |
2.5626 |
-2.8661 |
-2.0371 |
|
3.4257 |
1.7452 |
-2.0371 |
| H29 |
-3.7634 |
-0.7862 |
-2.0371 |
|
-0.2015 |
-3.8394 |
-2.0371 |
| H30 |
-1.3912 |
4.4602 |
1.3256 |
|
-4.6676 |
-0.2054 |
1.3256 |
| H31 |
4.5582 |
-1.0252 |
1.3256 |
|
2.1559 |
4.1449 |
1.3256 |
| H32 |
-3.1670 |
-3.4349 |
1.3256 |
|
2.5117 |
-3.9396 |
1.3256 |
| H33 |
-0.1414 |
5.2715 |
-0.6849 |
|
-5.1326 |
1.2103 |
-0.6849 |
| H34 |
4.6359 |
-2.5133 |
-0.6849 |
|
3.6145 |
3.8398 |
-0.6849 |
| H35 |
-4.4946 |
-2.7582 |
-0.6849 |
|
1.5182 |
-5.0501 |
-0.6849 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
C10 |
C11 |
C12 |
C13 |
C14 |
C15 |
C16 |
C17 |
C18 |
C19 |
C20 |
H21 |
H22 |
H23 |
H24 |
H25 |
H26 |
H27 |
H28 |
H29 |
H30 |
H31 |
H32 |
H33 |
H34 |
H35 |
| C1 |
|
1.1004 |
1.5391 |
1.5391 |
1.5391 |
2.5889 |
2.5889 |
2.5889 |
2.5430 |
2.5430 |
2.5430 |
3.8797 |
3.8797 |
3.8797 |
3.8490 |
3.8490 |
3.8490 |
4.3789 |
4.3789 |
4.3789 |
2.8024 |
2.8024 |
2.8024 |
2.7194 |
2.7194 |
2.7194 |
4.7514 |
4.7514 |
4.7514 |
4.7069 |
4.7069 |
4.7069 |
5.4664 |
5.4664 |
5.4664 |
| H2 |
1.1004 |
| 2.1238 |
2.1238 |
2.1238 |
3.3662 |
3.3662 |
3.3662 |
2.6351 |
2.6351 |
2.6351 |
4.5262 |
4.5262 |
4.5262 |
4.0106 |
4.0106 |
4.0106 |
4.7892 |
4.7892 |
4.7892 |
3.7115 |
3.7115 |
3.7115 |
2.4395 |
2.4395 |
2.4395 |
5.4710 |
5.4710 |
5.4710 |
4.7020 |
4.7020 |
4.7020 |
5.8533 |
5.8533 |
5.8533 |
| C3 |
1.5391 |
2.1238 |
| 2.5632 |
2.5632 |
1.4105 |
3.5272 |
2.9737 |
1.4135 |
3.2780 |
3.8224 |
2.4506 |
4.7287 |
4.3621 |
2.4542 |
4.5453 |
4.9801 |
2.8406 |
5.1519 |
5.2037 |
2.1655 |
3.6887 |
2.6345 |
2.1662 |
3.2381 |
4.1443 |
3.4313 |
5.5737 |
4.9910 |
3.4359 |
5.2953 |
5.9306 |
3.9282 |
6.2025 |
6.2607 |
| C4 |
1.5391 |
2.1238 |
2.5632 |
| 2.5632 |
2.9737 |
1.4105 |
3.5272 |
3.8224 |
1.4135 |
3.2780 |
4.3621 |
2.4506 |
4.7287 |
4.9801 |
2.4542 |
4.5453 |
5.2037 |
2.8406 |
5.1519 |
2.6345 |
2.1655 |
3.6887 |
4.1443 |
2.1662 |
3.2381 |
4.9910 |
3.4313 |
5.5737 |
5.9306 |
3.4359 |
5.2953 |
6.2607 |
3.9282 |
6.2025 |
| C5 |
1.5391 |
2.1238 |
2.5632 |
2.5632 |
| 3.5272 |
2.9737 |
1.4105 |
3.2780 |
3.8224 |
1.4135 |
4.7287 |
4.3621 |
2.4506 |
4.5453 |
4.9801 |
2.4542 |
5.1519 |
5.2037 |
2.8406 |
3.6887 |
2.6345 |
2.1655 |
3.2381 |
4.1443 |
2.1662 |
5.5737 |
4.9910 |
3.4313 |
5.2953 |
5.9306 |
3.4359 |
6.2025 |
6.2607 |
3.9282 |
| C6 |
2.5889 |
3.3662 |
1.4105 |
2.9737 |
3.5272 |
| 3.5880 |
3.5880 |
2.4264 |
3.5909 |
4.8821 |
1.4090 |
4.5686 |
4.9526 |
2.8106 |
4.5716 |
5.9586 |
2.4432 |
4.9946 |
5.9931 |
1.0866 |
3.7595 |
2.9006 |
3.4136 |
3.7458 |
5.2771 |
2.1646 |
5.3087 |
5.3811 |
3.8984 |
5.3128 |
6.9617 |
3.4297 |
5.9499 |
7.0124 |
| C7 |
2.5889 |
3.3662 |
3.5272 |
1.4105 |
2.9737 |
3.5880 |
| 3.5880 |
4.8821 |
2.4264 |
3.5909 |
4.9526 |
1.4090 |
4.5686 |
5.9586 |
2.8106 |
4.5716 |
5.9931 |
2.4432 |
4.9946 |
2.9006 |
1.0866 |
3.7595 |
5.2771 |
3.4136 |
3.7458 |
5.3811 |
2.1646 |
5.3087 |
6.9617 |
3.8984 |
5.3128 |
7.0124 |
3.4297 |
5.9499 |
| C8 |
2.5889 |
3.3662 |
2.9737 |
3.5272 |
1.4105 |
3.5880 |
3.5880 |
| 3.5909 |
4.8821 |
2.4264 |
4.5686 |
4.9526 |
1.4090 |
4.5716 |
5.9586 |
2.8106 |
4.9946 |
5.9931 |
2.4432 |
3.7595 |
2.9006 |
1.0866 |
3.7458 |
5.2771 |
3.4136 |
5.3087 |
5.3811 |
2.1646 |
5.3128 |
6.9617 |
3.8984 |
5.9499 |
7.0124 |
3.4297 |
| C9 |
2.5430 |
2.6351 |
1.4135 |
3.8224 |
3.2780 |
2.4264 |
4.8821 |
3.5909 |
| 4.3665 |
4.3665 |
2.8038 |
6.1073 |
4.8206 |
1.4057 |
5.7018 |
5.4234 |
2.4387 |
6.4596 |
5.6188 |
3.4143 |
4.9855 |
3.2762 |
1.0889 |
4.0302 |
4.6628 |
3.8916 |
6.9685 |
5.3864 |
2.1641 |
6.3283 |
6.3238 |
3.4254 |
7.5095 |
6.6182 |
| C10 |
2.5430 |
2.6351 |
3.2780 |
1.4135 |
3.8224 |
3.5909 |
2.4264 |
4.8821 |
4.3665 |
| 4.3665 |
4.8206 |
2.8038 |
6.1073 |
5.4234 |
1.4057 |
5.7018 |
5.6188 |
2.4387 |
6.4596 |
3.2762 |
3.4143 |
4.9855 |
4.6628 |
1.0889 |
4.0302 |
5.3864 |
3.8916 |
6.9685 |
6.3238 |
2.1641 |
6.3283 |
6.6182 |
3.4254 |
7.5095 |
| C11 |
2.5430 |
2.6351 |
3.8224 |
3.2780 |
1.4135 |
4.8821 |
3.5909 |
2.4264 |
4.3665 |
4.3665 |
| 6.1073 |
4.8206 |
2.8038 |
5.7018 |
5.4234 |
1.4057 |
6.4596 |
5.6188 |
2.4387 |
4.9855 |
3.2762 |
3.4143 |
4.0302 |
4.6628 |
1.0889 |
6.9685 |
5.3864 |
3.8916 |
6.3283 |
6.3238 |
2.1641 |
7.5095 |
6.6182 |
3.4254 |
| C12 |
3.8797 |
4.5262 |
2.4506 |
4.3621 |
4.7287 |
1.4090 |
4.9526 |
4.5686 |
2.8038 |
4.8206 |
6.1073 |
| 5.8403 |
5.8403 |
2.4316 |
5.7291 |
7.1104 |
1.4072 |
6.1906 |
7.0022 |
2.1627 |
5.0729 |
3.6965 |
3.8928 |
4.8209 |
6.5449 |
1.0878 |
6.5227 |
6.0835 |
3.4194 |
6.3446 |
8.1391 |
2.1700 |
7.0718 |
7.9689 |
| C13 |
3.8797 |
4.5262 |
4.7287 |
2.4506 |
4.3621 |
4.5686 |
1.4090 |
4.9526 |
6.1073 |
2.8038 |
4.8206 |
5.8403 |
| 5.8403 |
7.1104 |
2.4316 |
5.7291 |
7.0022 |
1.4072 |
6.1906 |
3.6965 |
2.1627 |
5.0729 |
6.5449 |
3.8928 |
4.8209 |
6.0835 |
1.0878 |
6.5227 |
8.1391 |
3.4194 |
6.3446 |
7.9689 |
2.1700 |
7.0718 |
| C14 |
3.8797 |
4.5262 |
4.3621 |
4.7287 |
2.4506 |
4.9526 |
4.5686 |
1.4090 |
4.8206 |
6.1073 |
2.8038 |
5.8403 |
5.8403 |
| 5.7291 |
7.1104 |
2.4316 |
6.1906 |
7.0022 |
1.4072 |
5.0729 |
3.6965 |
2.1627 |
4.8209 |
6.5449 |
3.8928 |
6.5227 |
6.0835 |
1.0878 |
6.3446 |
8.1391 |
3.4194 |
7.0718 |
7.9689 |
2.1700 |
| C15 |
3.8490 |
4.0106 |
2.4542 |
4.9801 |
4.5453 |
2.8106 |
5.9586 |
4.5716 |
1.4057 |
5.4234 |
5.7018 |
2.4316 |
7.1104 |
5.7291 |
| 6.6666 |
6.6666 |
1.4095 |
7.4245 |
6.6838 |
3.8971 |
6.0393 |
4.0002 |
2.1621 |
5.0446 |
6.0582 |
3.4195 |
7.9343 |
6.0892 |
1.0877 |
7.2167 |
7.5984 |
2.1715 |
8.4277 |
7.6234 |
| C16 |
3.8490 |
4.0106 |
4.5453 |
2.4542 |
4.9801 |
4.5716 |
2.8106 |
5.9586 |
5.7018 |
1.4057 |
5.4234 |
5.7291 |
2.4316 |
7.1104 |
6.6666 |
| 6.6666 |
6.6838 |
1.4095 |
7.4245 |
4.0002 |
3.8971 |
6.0393 |
6.0582 |
2.1621 |
5.0446 |
6.0892 |
3.4195 |
7.9343 |
7.5984 |
1.0877 |
7.2167 |
7.6234 |
2.1715 |
8.4277 |
| C17 |
3.8490 |
4.0106 |
4.9801 |
4.5453 |
2.4542 |
5.9586 |
4.5716 |
2.8106 |
5.4234 |
5.7018 |
1.4057 |
7.1104 |
5.7291 |
2.4316 |
6.6666 |
6.6666 |
| 7.4245 |
6.6838 |
1.4095 |
6.0393 |
4.0002 |
3.8971 |
5.0446 |
6.0582 |
2.1621 |
7.9343 |
6.0892 |
3.4195 |
7.2167 |
7.5984 |
1.0877 |
8.4277 |
7.6234 |
2.1715 |
| C18 |
4.3789 |
4.7892 |
2.8406 |
5.2037 |
5.1519 |
2.4432 |
5.9931 |
4.9946 |
2.4387 |
5.6188 |
6.4596 |
1.4072 |
7.0022 |
6.1906 |
1.4095 |
6.6838 |
7.4245 |
| 7.3139 |
7.3139 |
3.4233 |
6.0808 |
4.1840 |
3.4228 |
5.3872 |
6.8819 |
2.1666 |
7.7468 |
6.4132 |
2.1691 |
7.2292 |
8.4256 |
1.0876 |
8.2406 |
8.2502 |
| C19 |
4.3789 |
4.7892 |
5.1519 |
2.8406 |
5.2037 |
4.9946 |
2.4432 |
5.9931 |
6.4596 |
2.4387 |
5.6188 |
6.1906 |
1.4072 |
7.0022 |
7.4245 |
1.4095 |
6.6838 |
7.3139 |
| 7.3139 |
4.1840 |
3.4233 |
6.0808 |
6.8819 |
3.4228 |
5.3872 |
6.4132 |
2.1666 |
7.7468 |
8.4256 |
2.1691 |
7.2292 |
8.2502 |
1.0876 |
8.2406 |
| C20 |
4.3789 |
4.7892 |
5.2037 |
5.1519 |
2.8406 |
5.9931 |
4.9946 |
2.4432 |
5.6188 |
6.4596 |
2.4387 |
7.0022 |
6.1906 |
1.4072 |
6.6838 |
7.4245 |
1.4095 |
7.3139 |
7.3139 |
| 6.0808 |
4.1840 |
3.4233 |
5.3872 |
6.8819 |
3.4228 |
7.7468 |
6.4132 |
2.1666 |
7.2292 |
8.4256 |
2.1691 |
8.2406 |
8.2502 |
1.0876 |
| H21 |
2.8024 |
3.7115 |
2.1655 |
2.6345 |
3.6887 |
1.0866 |
2.9006 |
3.7595 |
3.4143 |
3.2762 |
4.9855 |
2.1627 |
3.6965 |
5.0729 |
3.8971 |
4.0002 |
6.0393 |
3.4233 |
4.1840 |
6.0808 |
| 3.1336 |
3.1336 |
4.3160 |
3.7182 |
5.3650 |
2.4835 |
4.3618 |
5.4995 |
4.9848 |
4.8141 |
7.0235 |
4.3218 |
5.0832 |
7.0852 |
| H22 |
2.8024 |
3.7115 |
3.6887 |
2.1655 |
2.6345 |
3.7595 |
1.0866 |
2.9006 |
4.9855 |
3.4143 |
3.2762 |
5.0729 |
2.1627 |
3.6965 |
6.0393 |
3.8971 |
4.0002 |
6.0808 |
3.4233 |
4.1840 |
3.1336 |
| 3.1336 |
5.3650 |
4.3160 |
3.7182 |
5.4995 |
2.4835 |
4.3618 |
7.0235 |
4.9848 |
4.8141 |
7.0852 |
4.3218 |
5.0832 |
| H23 |
2.8024 |
3.7115 |
2.6345 |
3.6887 |
2.1655 |
2.9006 |
3.7595 |
1.0866 |
3.2762 |
4.9855 |
3.4143 |
3.6965 |
5.0729 |
2.1627 |
4.0002 |
6.0393 |
3.8971 |
4.1840 |
6.0808 |
3.4233 |
3.1336 |
3.1336 |
| 3.7182 |
5.3650 |
4.3160 |
4.3618 |
5.4995 |
2.4835 |
4.8141 |
7.0235 |
4.9848 |
5.0832 |
7.0852 |
4.3218 |
| H24 |
2.7194 |
2.4395 |
2.1662 |
4.1443 |
3.2381 |
3.4136 |
5.2771 |
3.7458 |
1.0889 |
4.6628 |
4.0302 |
3.8928 |
6.5449 |
4.8209 |
2.1621 |
6.0582 |
5.0446 |
3.4228 |
6.8819 |
5.3872 |
4.3160 |
5.3650 |
3.7182 |
| 4.2213 |
4.2213 |
4.9806 |
7.4293 |
5.4882 |
2.4860 |
6.6551 |
5.8349 |
4.3221 |
7.9496 |
6.3540 |
| H25 |
2.7194 |
2.4395 |
3.2381 |
2.1662 |
4.1443 |
3.7458 |
3.4136 |
5.2771 |
4.0302 |
1.0889 |
4.6628 |
4.8209 |
3.8928 |
6.5449 |
5.0446 |
2.1621 |
6.0582 |
5.3872 |
3.4228 |
6.8819 |
3.7182 |
4.3160 |
5.3650 |
4.2213 |
| 4.2213 |
5.4882 |
4.9806 |
7.4293 |
5.8349 |
2.4860 |
6.6551 |
6.3540 |
4.3221 |
7.9496 |
| H26 |
2.7194 |
2.4395 |
4.1443 |
3.2381 |
2.1662 |
5.2771 |
3.7458 |
3.4136 |
4.6628 |
4.0302 |
1.0889 |
6.5449 |
4.8209 |
3.8928 |
6.0582 |
5.0446 |
2.1621 |
6.8819 |
5.3872 |
3.4228 |
5.3650 |
3.7182 |
4.3160 |
4.2213 |
4.2213 |
| 7.4293 |
5.4882 |
4.9806 |
6.6551 |
5.8349 |
2.4860 |
7.9496 |
6.3540 |
4.3221 |
| H27 |
4.7514 |
5.4710 |
3.4313 |
4.9910 |
5.5737 |
2.1646 |
5.3811 |
5.3087 |
3.8916 |
5.3864 |
6.9685 |
1.0878 |
6.0835 |
6.5227 |
3.4195 |
6.0892 |
7.9343 |
2.1666 |
6.4132 |
7.7468 |
2.4835 |
5.4995 |
4.3618 |
4.9806 |
5.4882 |
7.4293 |
| 6.6591 |
6.6591 |
4.3219 |
6.6678 |
8.9785 |
2.5003 |
7.1863 |
8.6810 |
| H28 |
4.7514 |
5.4710 |
5.5737 |
3.4313 |
4.9910 |
5.3087 |
2.1646 |
5.3811 |
6.9685 |
3.8916 |
5.3864 |
6.5227 |
1.0878 |
6.0835 |
7.9343 |
3.4195 |
6.0892 |
7.7468 |
2.1666 |
6.4132 |
4.3618 |
2.4835 |
5.4995 |
7.4293 |
4.9806 |
5.4882 |
6.6591 |
| 6.6591 |
8.9785 |
4.3219 |
6.6678 |
8.6810 |
2.5003 |
7.1863 |
| H29 |
4.7514 |
5.4710 |
4.9910 |
5.5737 |
3.4313 |
5.3811 |
5.3087 |
2.1646 |
5.3864 |
6.9685 |
3.8916 |
6.0835 |
6.5227 |
1.0878 |
6.0892 |
7.9343 |
3.4195 |
6.4132 |
7.7468 |
2.1666 |
5.4995 |
4.3618 |
2.4835 |
5.4882 |
7.4293 |
4.9806 |
6.6591 |
6.6591 |
| 6.6678 |
8.9785 |
4.3219 |
7.1863 |
8.6810 |
2.5003 |
| H30 |
4.7069 |
4.7020 |
3.4359 |
5.9306 |
5.2953 |
3.8984 |
6.9617 |
5.3128 |
2.1641 |
6.3238 |
6.3283 |
3.4194 |
8.1391 |
6.3446 |
1.0877 |
7.5984 |
7.2167 |
2.1691 |
8.4256 |
7.2292 |
4.9848 |
7.0235 |
4.8141 |
2.4860 |
5.8349 |
6.6551 |
4.3219 |
8.9785 |
6.6678 |
| 8.0923 |
8.0923 |
2.5025 |
9.4339 |
8.1103 |
| H31 |
4.7069 |
4.7020 |
5.2953 |
3.4359 |
5.9306 |
5.3128 |
3.8984 |
6.9617 |
6.3283 |
2.1641 |
6.3238 |
6.3446 |
3.4194 |
8.1391 |
7.2167 |
1.0877 |
7.5984 |
7.2292 |
2.1691 |
8.4256 |
4.8141 |
4.9848 |
7.0235 |
6.6551 |
2.4860 |
5.8349 |
6.6678 |
4.3219 |
8.9785 |
8.0923 |
| 8.0923 |
8.1103 |
2.5025 |
9.4339 |
| H32 |
4.7069 |
4.7020 |
5.9306 |
5.2953 |
3.4359 |
6.9617 |
5.3128 |
3.8984 |
6.3238 |
6.3283 |
2.1641 |
8.1391 |
6.3446 |
3.4194 |
7.5984 |
7.2167 |
1.0877 |
8.4256 |
7.2292 |
2.1691 |
7.0235 |
4.8141 |
4.9848 |
5.8349 |
6.6551 |
2.4860 |
8.9785 |
6.6678 |
4.3219 |
8.0923 |
8.0923 |
| 9.4339 |
8.1103 |
2.5025 |
| H33 |
5.4664 |
5.8533 |
3.9282 |
6.2607 |
6.2025 |
3.4297 |
7.0124 |
5.9499 |
3.4254 |
6.6182 |
7.5095 |
2.1700 |
7.9689 |
7.0718 |
2.1715 |
7.6234 |
8.4277 |
1.0876 |
8.2502 |
8.2406 |
4.3218 |
7.0852 |
5.0832 |
4.3221 |
6.3540 |
7.9496 |
2.5003 |
8.6810 |
7.1863 |
2.5025 |
8.1103 |
9.4339 |
| 9.1338 |
9.1338 |
| H34 |
5.4664 |
5.8533 |
6.2025 |
3.9282 |
6.2607 |
5.9499 |
3.4297 |
7.0124 |
7.5095 |
3.4254 |
6.6182 |
7.0718 |
2.1700 |
7.9689 |
8.4277 |
2.1715 |
7.6234 |
8.2406 |
1.0876 |
8.2502 |
5.0832 |
4.3218 |
7.0852 |
7.9496 |
4.3221 |
6.3540 |
7.1863 |
2.5003 |
8.6810 |
9.4339 |
2.5025 |
8.1103 |
9.1338 |
| 9.1338 |
| H35 |
5.4664 |
5.8533 |
6.2607 |
6.2025 |
3.9282 |
7.0124 |
5.9499 |
3.4297 |
6.6182 |
7.5095 |
3.4254 |
7.9689 |
7.0718 |
2.1700 |
7.6234 |
8.4277 |
2.1715 |
8.2502 |
8.2406 |
1.0876 |
7.0852 |
5.0832 |
4.3218 |
6.3540 |
7.9496 |
4.3221 |
8.6810 |
7.1863 |
2.5003 |
8.1103 |
9.4339 |
2.5025 |
9.1338 |
9.1338 |
|
Maximum atom distance is 9.4339Å
between atoms H30 and H34.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
122.677 |
|
C1 |
C3 |
C9 |
118.858 |
|
C1 |
C4 |
C7 |
122.677 |
|
C1 |
C4 |
C10 |
118.858 |
|
C1 |
C5 |
C8 |
122.677 |
|
C1 |
C5 |
C11 |
118.858 |
|
C3 |
C1 |
C4 |
112.752 |
|
C3 |
C1 |
C5 |
112.752 |
|
C3 |
C6 |
C12 |
120.718 |
|
C3 |
C9 |
C15 |
121.045 |
|
C4 |
C1 |
C5 |
112.752 |
|
C4 |
C7 |
C13 |
120.718 |
|
C4 |
C10 |
C16 |
121.045 |
|
C5 |
C8 |
C14 |
120.718 |
|
C5 |
C11 |
C17 |
121.045 |
|
C6 |
C3 |
C9 |
118.452 |
|
C6 |
C12 |
C18 |
120.352 |
|
C7 |
C4 |
C10 |
118.452 |
|
C7 |
C13 |
C19 |
120.352 |
|
C8 |
C5 |
C11 |
118.452 |
|
C8 |
C14 |
C20 |
120.352 |
|
C9 |
C15 |
C18 |
120.057 |
|
C10 |
C16 |
C19 |
120.057 |
|
C11 |
C17 |
C20 |
120.057 |
|
C12 |
C18 |
C15 |
119.377 |
|
C13 |
C19 |
C16 |
119.377 |
|
C14 |
C20 |
C17 |
119.377 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
C3 |
105.949 |
|
H2 |
C1 |
C4 |
105.949 |
|
H2 |
C1 |
C5 |
105.949 |
|
C3 |
C6 |
H21 |
119.707 |
|
C3 |
C9 |
H24 |
119.340 |
|
C4 |
C7 |
H22 |
119.707 |
|
C4 |
C10 |
H25 |
119.340 |
|
C5 |
C8 |
H23 |
119.707 |
|
C5 |
C11 |
H26 |
119.340 |
|
C6 |
C12 |
H27 |
119.657 |
|
C7 |
C13 |
H28 |
119.657 |
|
C8 |
C14 |
H29 |
119.657 |
|
C9 |
C15 |
H30 |
119.901 |
|
C10 |
C16 |
H31 |
119.901 |
|
C11 |
C17 |
H32 |
119.901 |
|
C12 |
C5 |
H21 |
26.242 |
|
C12 |
C18 |
H33 |
120.338 |
|
C13 |
C7 |
H22 |
119.570 |
|
C13 |
C19 |
H34 |
120.338 |
|
C14 |
C8 |
H23 |
119.570 |
|
C14 |
C20 |
H35 |
120.338 |
|
C15 |
C9 |
H24 |
119.615 |
|
C15 |
C18 |
H33 |
120.284 |
|
C16 |
C10 |
H25 |
119.615 |
|
C16 |
C19 |
H34 |
120.284 |
|
C17 |
C11 |
H26 |
119.615 |
|
C17 |
C20 |
H35 |
120.284 |
|
C18 |
C12 |
H27 |
119.991 |
|
C18 |
C15 |
H30 |
120.043 |
|
C19 |
C13 |
H28 |
119.991 |
|
C19 |
C16 |
H31 |
120.043 |
|
C20 |
C14 |
H29 |
119.991 |
|
C20 |
C17 |
H32 |
120.043 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.