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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/CEP-121G
Point group is C3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7510 |
|
-0.0000 |
0.0000 |
0.7510 |
| H2 |
0.0000 |
0.0000 |
1.8526 |
|
-0.0000 |
0.0000 |
1.8526 |
| C3 |
0.0000 |
1.4891 |
0.3305 |
|
-1.3591 |
-0.6085 |
0.3305 |
| C4 |
1.2896 |
-0.7446 |
0.3305 |
|
0.1526 |
1.4813 |
0.3305 |
| C5 |
-1.2896 |
-0.7446 |
0.3305 |
|
1.2065 |
-0.8728 |
0.3305 |
| C6 |
0.6982 |
1.9613 |
-0.8074 |
|
-2.0754 |
-0.1642 |
-0.8074 |
| C7 |
1.3495 |
-1.5853 |
-0.8074 |
|
0.8955 |
1.8794 |
-0.8074 |
| C8 |
-2.0476 |
-0.3760 |
-0.8074 |
|
1.1799 |
-1.7152 |
-0.8074 |
| C9 |
-0.7521 |
2.4168 |
1.0975 |
|
-1.8985 |
-1.6739 |
1.0975 |
| C10 |
2.4690 |
-0.5571 |
1.0975 |
|
-0.5004 |
2.4811 |
1.0975 |
| C11 |
-1.7170 |
-1.8597 |
1.0975 |
|
2.3989 |
-0.8072 |
1.0975 |
| C12 |
0.6423 |
3.3274 |
-1.1735 |
|
-3.2994 |
-0.7734 |
-1.1735 |
| C13 |
2.5604 |
-2.2199 |
-1.1735 |
|
0.9799 |
3.2440 |
-1.1735 |
| C14 |
-3.2027 |
-1.1074 |
-1.1735 |
|
2.3194 |
-2.4706 |
-1.1735 |
| C15 |
-0.8077 |
3.7811 |
0.7386 |
|
-3.1210 |
-2.2822 |
0.7386 |
| C16 |
3.6784 |
-1.1911 |
0.7386 |
|
-0.4159 |
3.8440 |
0.7386 |
| C17 |
-2.8707 |
-2.5900 |
0.7386 |
|
3.5370 |
-1.5618 |
0.7386 |
| C18 |
-0.1096 |
4.2425 |
-0.4030 |
|
-3.8274 |
-1.8336 |
-0.4030 |
| C19 |
3.7290 |
-2.0263 |
-0.4030 |
|
0.3257 |
4.2314 |
-0.4030 |
| C20 |
-3.6193 |
-2.2162 |
-0.4030 |
|
3.5017 |
-2.3978 |
-0.4030 |
| H21 |
1.2917 |
1.2708 |
-1.4009 |
|
-1.6877 |
0.6597 |
-1.4009 |
| H22 |
0.4547 |
-1.7541 |
-1.4009 |
|
1.4152 |
1.1317 |
-1.4009 |
| H23 |
-1.7464 |
0.4833 |
-1.4009 |
|
0.2725 |
-1.7914 |
-1.4009 |
| H24 |
-1.2964 |
2.0684 |
1.9746 |
|
-1.3581 |
-2.0284 |
1.9746 |
| H25 |
2.4395 |
0.0885 |
1.9746 |
|
-1.0776 |
2.1904 |
1.9746 |
| H26 |
-1.1431 |
-2.1569 |
1.9746 |
|
2.4357 |
-0.1620 |
1.9746 |
| H27 |
1.1879 |
3.6705 |
-2.0506 |
|
-3.8355 |
-0.4157 |
-2.0506 |
| H28 |
2.5848 |
-2.8640 |
-2.0506 |
|
1.5578 |
3.5295 |
-2.0506 |
| H29 |
-3.7727 |
-0.8065 |
-2.0506 |
|
2.2777 |
-3.1138 |
-2.0506 |
| H30 |
-1.3871 |
4.4762 |
1.3433 |
|
-3.5187 |
-3.0951 |
1.3433 |
| H31 |
4.5701 |
-1.0368 |
1.3433 |
|
-0.9211 |
4.5948 |
1.3433 |
| H32 |
-3.1830 |
-3.4394 |
1.3433 |
|
4.4398 |
-1.4998 |
1.3433 |
| H33 |
-0.1488 |
5.2934 |
-0.6823 |
|
-4.7705 |
-2.2987 |
-0.6823 |
| H34 |
4.6586 |
-2.5179 |
-0.6823 |
|
0.3945 |
5.2808 |
-0.6823 |
| H35 |
-4.5098 |
-2.7755 |
-0.6823 |
|
4.3760 |
-2.9821 |
-0.6823 |
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 |
|
1.1016 |
1.5473 |
1.5473 |
1.5473 |
2.6005 |
2.6005 |
2.6005 |
2.5547 |
2.5547 |
2.5547 |
3.8971 |
3.8971 |
3.8971 |
3.8665 |
3.8665 |
3.8665 |
4.3981 |
4.3981 |
4.3981 |
2.8132 |
2.8132 |
2.8132 |
2.7306 |
2.7306 |
2.7306 |
4.7679 |
4.7679 |
4.7679 |
4.7235 |
4.7235 |
4.7235 |
5.4860 |
5.4860 |
5.4860 |
| H2 |
1.1016 |
| 2.1294 |
2.1294 |
2.1294 |
3.3778 |
3.3778 |
3.3778 |
2.6413 |
2.6413 |
2.6413 |
4.5433 |
4.5433 |
4.5433 |
4.0237 |
4.0237 |
4.0237 |
4.8061 |
4.8061 |
4.8061 |
3.7241 |
3.7241 |
3.7241 |
2.4442 |
2.4442 |
2.4442 |
5.4881 |
5.4881 |
5.4881 |
4.7138 |
4.7138 |
4.7138 |
5.8710 |
5.8710 |
5.8710 |
| C3 |
1.5473 |
2.1294 |
| 2.5792 |
2.5792 |
1.4160 |
3.5451 |
2.9944 |
1.4193 |
3.2972 |
3.8407 |
2.4604 |
4.7513 |
4.3888 |
2.4642 |
4.5695 |
5.0047 |
2.8516 |
5.1770 |
5.2313 |
2.1712 |
3.7044 |
2.6570 |
2.1724 |
3.2582 |
4.1597 |
3.4408 |
5.5947 |
5.0173 |
3.4457 |
5.3190 |
5.9537 |
3.9396 |
6.2277 |
6.2890 |
| C4 |
1.5473 |
2.1294 |
2.5792 |
| 2.5792 |
2.9944 |
1.4160 |
3.5451 |
3.8407 |
1.4193 |
3.2972 |
4.3888 |
2.4604 |
4.7513 |
5.0047 |
2.4642 |
4.5695 |
5.2313 |
2.8516 |
5.1770 |
2.6570 |
2.1712 |
3.7044 |
4.1597 |
2.1724 |
3.2582 |
5.0173 |
3.4408 |
5.5947 |
5.9537 |
3.4457 |
5.3190 |
6.2890 |
3.9396 |
6.2277 |
| C5 |
1.5473 |
2.1294 |
2.5792 |
2.5792 |
| 3.5451 |
2.9944 |
1.4160 |
3.2972 |
3.8407 |
1.4193 |
4.7513 |
4.3888 |
2.4604 |
4.5695 |
5.0047 |
2.4642 |
5.1770 |
5.2313 |
2.8516 |
3.7044 |
2.6570 |
2.1712 |
3.2582 |
4.1597 |
2.1724 |
5.5947 |
5.0173 |
3.4408 |
5.3190 |
5.9537 |
3.4457 |
6.2277 |
6.2890 |
3.9396 |
| C6 |
2.6005 |
3.3778 |
1.4160 |
2.9944 |
3.5451 |
| 3.6059 |
3.6059 |
2.4370 |
3.6204 |
4.9053 |
1.4154 |
4.5918 |
4.9768 |
2.8230 |
4.6054 |
5.9868 |
2.4536 |
5.0250 |
6.0213 |
1.0870 |
3.7704 |
2.9177 |
3.4248 |
3.7788 |
5.3000 |
2.1695 |
5.3281 |
5.4033 |
3.9113 |
5.3485 |
6.9897 |
3.4403 |
5.9803 |
7.0411 |
| C7 |
2.6005 |
3.3778 |
3.5451 |
1.4160 |
2.9944 |
3.6059 |
| 3.6059 |
4.9053 |
2.4370 |
3.6204 |
4.9768 |
1.4154 |
4.5918 |
5.9868 |
2.8230 |
4.6054 |
6.0213 |
2.4536 |
5.0250 |
2.9177 |
1.0870 |
3.7704 |
5.3000 |
3.4248 |
3.7788 |
5.4033 |
2.1695 |
5.3281 |
6.9897 |
3.9113 |
5.3485 |
7.0411 |
3.4403 |
5.9803 |
| C8 |
2.6005 |
3.3778 |
2.9944 |
3.5451 |
1.4160 |
3.6059 |
3.6059 |
| 3.6204 |
4.9053 |
2.4370 |
4.5918 |
4.9768 |
1.4154 |
4.6054 |
5.9868 |
2.8230 |
5.0250 |
6.0213 |
2.4536 |
3.7704 |
2.9177 |
1.0870 |
3.7788 |
5.3000 |
3.4248 |
5.3281 |
5.4033 |
2.1695 |
5.3485 |
6.9897 |
3.9113 |
5.9803 |
7.0411 |
3.4403 |
| C9 |
2.5547 |
2.6413 |
1.4193 |
3.8407 |
3.2972 |
2.4370 |
4.9053 |
3.6204 |
| 4.3840 |
4.3840 |
2.8162 |
6.1343 |
4.8563 |
1.4119 |
5.7249 |
5.4485 |
2.4490 |
6.4863 |
5.6513 |
3.4253 |
5.0094 |
3.3120 |
1.0895 |
4.0467 |
4.6734 |
3.9046 |
6.9952 |
5.4245 |
2.1691 |
6.3493 |
6.3454 |
3.4361 |
7.5362 |
6.6520 |
| C10 |
2.5547 |
2.6413 |
3.2972 |
1.4193 |
3.8407 |
3.6204 |
2.4370 |
4.9053 |
4.3840 |
| 4.3840 |
4.8563 |
2.8162 |
6.1343 |
5.4485 |
1.4119 |
5.7249 |
5.6513 |
2.4490 |
6.4863 |
3.3120 |
3.4253 |
5.0094 |
4.6734 |
1.0895 |
4.0467 |
5.4245 |
3.9046 |
6.9952 |
6.3454 |
2.1691 |
6.3493 |
6.6520 |
3.4361 |
7.5362 |
| C11 |
2.5547 |
2.6413 |
3.8407 |
3.2972 |
1.4193 |
4.9053 |
3.6204 |
2.4370 |
4.3840 |
4.3840 |
| 6.1343 |
4.8563 |
2.8162 |
5.7249 |
5.4485 |
1.4119 |
6.4863 |
5.6513 |
2.4490 |
5.0094 |
3.3120 |
3.4253 |
4.0467 |
4.6734 |
1.0895 |
6.9952 |
5.4245 |
3.9046 |
6.3493 |
6.3454 |
2.1691 |
7.5362 |
6.6520 |
3.4361 |
| C12 |
3.8971 |
4.5433 |
2.4604 |
4.3888 |
4.7513 |
1.4154 |
4.9768 |
4.5918 |
2.8162 |
4.8563 |
6.1343 |
| 5.8696 |
5.8696 |
2.4422 |
5.7698 |
7.1423 |
1.4130 |
6.2276 |
7.0346 |
2.1686 |
5.0900 |
3.7211 |
3.9057 |
4.8612 |
6.5708 |
1.0884 |
6.5479 |
6.1115 |
3.4311 |
6.3881 |
8.1704 |
2.1754 |
7.1091 |
8.0019 |
| C13 |
3.8971 |
4.5433 |
4.7513 |
2.4604 |
4.3888 |
4.5918 |
1.4154 |
4.9768 |
6.1343 |
2.8162 |
4.8563 |
5.8696 |
| 5.8696 |
7.1423 |
2.4422 |
5.7698 |
7.0346 |
1.4130 |
6.2276 |
3.7211 |
2.1686 |
5.0900 |
6.5708 |
3.9057 |
4.8612 |
6.1115 |
1.0884 |
6.5479 |
8.1704 |
3.4311 |
6.3881 |
8.0019 |
2.1754 |
7.1091 |
| C14 |
3.8971 |
4.5433 |
4.3888 |
4.7513 |
2.4604 |
4.9768 |
4.5918 |
1.4154 |
4.8563 |
6.1343 |
2.8162 |
5.8696 |
5.8696 |
| 5.7698 |
7.1423 |
2.4422 |
6.2276 |
7.0346 |
1.4130 |
5.0900 |
3.7211 |
2.1686 |
4.8612 |
6.5708 |
3.9057 |
6.5479 |
6.1115 |
1.0884 |
6.3881 |
8.1704 |
3.4311 |
7.1091 |
8.0019 |
2.1754 |
| C15 |
3.8665 |
4.0237 |
2.4642 |
5.0047 |
4.5695 |
2.8230 |
5.9868 |
4.6054 |
1.4119 |
5.4485 |
5.7249 |
2.4422 |
7.1423 |
5.7698 |
| 6.6969 |
6.6969 |
1.4154 |
7.4572 |
6.7214 |
3.9098 |
6.0671 |
4.0416 |
2.1680 |
5.0703 |
6.0746 |
3.4313 |
7.9653 |
6.1333 |
1.0884 |
7.2456 |
7.6252 |
2.1772 |
8.4603 |
7.6626 |
| C16 |
3.8665 |
4.0237 |
4.5695 |
2.4642 |
5.0047 |
4.6054 |
2.8230 |
5.9868 |
5.7249 |
1.4119 |
5.4485 |
5.7698 |
2.4422 |
7.1423 |
6.6969 |
| 6.6969 |
6.7214 |
1.4154 |
7.4572 |
4.0416 |
3.9098 |
6.0671 |
6.0746 |
2.1680 |
5.0703 |
6.1333 |
3.4313 |
7.9653 |
7.6252 |
1.0884 |
7.2456 |
7.6626 |
2.1772 |
8.4603 |
| C17 |
3.8665 |
4.0237 |
5.0047 |
4.5695 |
2.4642 |
5.9868 |
4.6054 |
2.8230 |
5.4485 |
5.7249 |
1.4119 |
7.1423 |
5.7698 |
2.4422 |
6.6969 |
6.6969 |
| 7.4572 |
6.7214 |
1.4154 |
6.0671 |
4.0416 |
3.9098 |
5.0702 |
6.0746 |
2.1680 |
7.9653 |
6.1333 |
3.4313 |
7.2456 |
7.6252 |
1.0884 |
8.4603 |
7.6626 |
2.1772 |
| C18 |
4.3981 |
4.8061 |
2.8516 |
5.2313 |
5.1770 |
2.4536 |
6.0213 |
5.0250 |
2.4490 |
5.6513 |
6.4863 |
1.4130 |
7.0346 |
6.2276 |
1.4154 |
6.7214 |
7.4572 |
| 7.3507 |
7.3507 |
3.4338 |
6.1052 |
4.2198 |
3.4334 |
5.4228 |
6.9047 |
2.1738 |
7.7767 |
6.4518 |
2.1762 |
7.2678 |
8.4562 |
1.0881 |
8.2775 |
8.2881 |
| C19 |
4.3981 |
4.8061 |
5.1770 |
2.8516 |
5.2313 |
5.0250 |
2.4536 |
6.0213 |
6.4863 |
2.4490 |
5.6513 |
6.2276 |
1.4130 |
7.0346 |
7.4572 |
1.4154 |
6.7214 |
7.3507 |
| 7.3507 |
4.2198 |
3.4338 |
6.1052 |
6.9047 |
3.4334 |
5.4228 |
6.4518 |
2.1738 |
7.7767 |
8.4562 |
2.1762 |
7.2678 |
8.2881 |
1.0881 |
8.2775 |
| C20 |
4.3981 |
4.8061 |
5.2313 |
5.1770 |
2.8516 |
6.0213 |
5.0250 |
2.4536 |
5.6513 |
6.4863 |
2.4490 |
7.0346 |
6.2276 |
1.4130 |
6.7214 |
7.4572 |
1.4154 |
7.3507 |
7.3507 |
| 6.1052 |
4.2198 |
3.4338 |
5.4228 |
6.9047 |
3.4334 |
7.7767 |
6.4518 |
2.1738 |
7.2678 |
8.4562 |
2.1762 |
8.2775 |
8.2881 |
1.0881 |
| H21 |
2.8132 |
3.7241 |
2.1712 |
2.6570 |
3.7044 |
1.0870 |
2.9177 |
3.7704 |
3.4253 |
3.3120 |
5.0094 |
2.1686 |
3.7211 |
5.0900 |
3.9098 |
4.0416 |
6.0671 |
3.4338 |
4.2198 |
6.1052 |
| 3.1386 |
3.1386 |
4.3277 |
3.7562 |
5.3918 |
2.4883 |
4.3807 |
5.5124 |
4.9982 |
4.8583 |
7.0526 |
4.3327 |
5.1192 |
7.1097 |
| H22 |
2.8132 |
3.7241 |
3.7044 |
2.1712 |
2.6570 |
3.7704 |
1.0870 |
2.9177 |
5.0094 |
3.4253 |
3.3120 |
5.0900 |
2.1686 |
3.7211 |
6.0671 |
3.9098 |
4.0416 |
6.1052 |
3.4338 |
4.2198 |
3.1386 |
| 3.1386 |
5.3918 |
4.3277 |
3.7562 |
5.5124 |
2.4883 |
4.3807 |
7.0526 |
4.9982 |
4.8583 |
7.1097 |
4.3327 |
5.1192 |
| H23 |
2.8132 |
3.7241 |
2.6570 |
3.7044 |
2.1712 |
2.9177 |
3.7704 |
1.0870 |
3.3120 |
5.0094 |
3.4253 |
3.7211 |
5.0900 |
2.1686 |
4.0416 |
6.0671 |
3.9098 |
4.2198 |
6.1052 |
3.4338 |
3.1386 |
3.1386 |
| 3.7562 |
5.3918 |
4.3277 |
4.3807 |
5.5124 |
2.4883 |
4.8583 |
7.0526 |
4.9982 |
5.1192 |
7.1097 |
4.3327 |
| H24 |
2.7306 |
2.4442 |
2.1724 |
4.1597 |
3.2582 |
3.4248 |
5.3000 |
3.7788 |
1.0895 |
4.6734 |
4.0467 |
3.9057 |
6.5708 |
4.8612 |
2.1680 |
6.0746 |
5.0702 |
3.4334 |
6.9047 |
5.4228 |
4.3277 |
5.3918 |
3.7562 |
| 4.2281 |
4.2281 |
4.9941 |
7.4562 |
5.5317 |
2.4909 |
6.6676 |
5.8561 |
4.3332 |
7.9722 |
6.3914 |
| H25 |
2.7306 |
2.4442 |
3.2582 |
2.1724 |
4.1597 |
3.7788 |
3.4248 |
5.3000 |
4.0467 |
1.0895 |
4.6734 |
4.8612 |
3.9057 |
6.5708 |
5.0703 |
2.1680 |
6.0746 |
5.4228 |
3.4334 |
6.9047 |
3.7562 |
4.3277 |
5.3918 |
4.2281 |
| 4.2281 |
5.5317 |
4.9941 |
7.4562 |
5.8561 |
2.4909 |
6.6676 |
6.3914 |
4.3332 |
7.9722 |
| H26 |
2.7306 |
2.4442 |
4.1597 |
3.2582 |
2.1724 |
5.3000 |
3.7788 |
3.4248 |
4.6734 |
4.0467 |
1.0895 |
6.5708 |
4.8612 |
3.9057 |
6.0746 |
5.0703 |
2.1680 |
6.9047 |
5.4228 |
3.4334 |
5.3918 |
3.7562 |
4.3277 |
4.2281 |
4.2281 |
| 7.4562 |
5.5317 |
4.9941 |
6.6676 |
5.8561 |
2.4909 |
7.9722 |
6.3914 |
4.3332 |
| H27 |
4.7679 |
5.4881 |
3.4408 |
5.0173 |
5.5947 |
2.1695 |
5.4033 |
5.3281 |
3.9046 |
5.4245 |
6.9952 |
1.0884 |
6.1115 |
6.5479 |
3.4313 |
6.1333 |
7.9653 |
2.1738 |
6.4518 |
7.7767 |
2.4883 |
5.5124 |
4.3807 |
4.9941 |
5.5317 |
7.4562 |
| 6.6822 |
6.6822 |
4.3357 |
6.7169 |
9.0096 |
2.5085 |
7.2260 |
8.7113 |
| H28 |
4.7679 |
5.4881 |
5.5947 |
3.4408 |
5.0173 |
5.3281 |
2.1695 |
5.4033 |
6.9952 |
3.9046 |
5.4245 |
6.5479 |
1.0884 |
6.1115 |
7.9653 |
3.4313 |
6.1333 |
7.7767 |
2.1738 |
6.4518 |
4.3807 |
2.4883 |
5.5124 |
7.4562 |
4.9941 |
5.5317 |
6.6822 |
| 6.6822 |
9.0096 |
4.3357 |
6.7169 |
8.7113 |
2.5085 |
7.2260 |
| H29 |
4.7679 |
5.4881 |
5.0173 |
5.5947 |
3.4408 |
5.4033 |
5.3281 |
2.1695 |
5.4245 |
6.9952 |
3.9046 |
6.1115 |
6.5479 |
1.0884 |
6.1333 |
7.9653 |
3.4313 |
6.4518 |
7.7767 |
2.1738 |
5.5124 |
4.3807 |
2.4883 |
5.5317 |
7.4562 |
4.9941 |
6.6822 |
6.6822 |
| 6.7169 |
9.0096 |
4.3357 |
7.2260 |
8.7113 |
2.5085 |
| H30 |
4.7235 |
4.7138 |
3.4457 |
5.9537 |
5.3190 |
3.9113 |
6.9897 |
5.3485 |
2.1691 |
6.3454 |
6.3493 |
3.4311 |
8.1704 |
6.3881 |
1.0884 |
7.6252 |
7.2456 |
2.1762 |
8.4562 |
7.2678 |
4.9982 |
7.0526 |
4.8583 |
2.4909 |
5.8561 |
6.6676 |
4.3357 |
9.0096 |
6.7169 |
| 8.1168 |
8.1168 |
2.5108 |
9.4642 |
8.1512 |
| H31 |
4.7235 |
4.7138 |
5.3190 |
3.4457 |
5.9537 |
5.3485 |
3.9113 |
6.9897 |
6.3493 |
2.1691 |
6.3454 |
6.3881 |
3.4311 |
8.1704 |
7.2456 |
1.0884 |
7.6252 |
7.2678 |
2.1762 |
8.4562 |
4.8583 |
4.9982 |
7.0526 |
6.6676 |
2.4909 |
5.8561 |
6.7169 |
4.3357 |
9.0096 |
8.1168 |
| 8.1168 |
8.1512 |
2.5108 |
9.4642 |
| H32 |
4.7235 |
4.7138 |
5.9537 |
5.3190 |
3.4457 |
6.9897 |
5.3485 |
3.9113 |
6.3454 |
6.3493 |
2.1691 |
8.1704 |
6.3881 |
3.4311 |
7.6252 |
7.2456 |
1.0884 |
8.4562 |
7.2678 |
2.1762 |
7.0526 |
4.8583 |
4.9982 |
5.8561 |
6.6676 |
2.4909 |
9.0096 |
6.7169 |
4.3357 |
8.1168 |
8.1168 |
| 9.4642 |
8.1512 |
2.5108 |
| H33 |
5.4860 |
5.8710 |
3.9396 |
6.2890 |
6.2277 |
3.4403 |
7.0411 |
5.9803 |
3.4361 |
6.6520 |
7.5362 |
2.1754 |
8.0019 |
7.1091 |
2.1772 |
7.6626 |
8.4603 |
1.0881 |
8.2881 |
8.2775 |
4.3327 |
7.1097 |
5.1192 |
4.3332 |
6.3914 |
7.9722 |
2.5085 |
8.7113 |
7.2260 |
2.5108 |
8.1512 |
9.4642 |
| 9.1721 |
9.1721 |
| H34 |
5.4860 |
5.8710 |
6.2277 |
3.9396 |
6.2890 |
5.9803 |
3.4403 |
7.0411 |
7.5362 |
3.4361 |
6.6520 |
7.1091 |
2.1754 |
8.0019 |
8.4603 |
2.1772 |
7.6626 |
8.2775 |
1.0881 |
8.2881 |
5.1192 |
4.3327 |
7.1097 |
7.9722 |
4.3332 |
6.3914 |
7.2260 |
2.5085 |
8.7113 |
9.4642 |
2.5108 |
8.1512 |
9.1721 |
| 9.1721 |
| H35 |
5.4860 |
5.8710 |
6.2890 |
6.2277 |
3.9396 |
7.0411 |
5.9803 |
3.4403 |
6.6520 |
7.5362 |
3.4361 |
8.0019 |
7.1091 |
2.1754 |
7.6626 |
8.4603 |
2.1772 |
8.2881 |
8.2775 |
1.0881 |
7.1097 |
5.1192 |
4.3327 |
6.3914 |
7.9722 |
4.3332 |
8.7113 |
7.2260 |
2.5085 |
8.1512 |
9.4642 |
2.5108 |
9.1721 |
9.1721 |
|
Maximum atom distance is 9.4642Å
between atoms H32 and H33.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
122.637 |
|
C1 |
C3 |
C9 |
118.824 |
|
C1 |
C4 |
C7 |
122.637 |
|
C1 |
C4 |
C10 |
118.824 |
|
C1 |
C5 |
C8 |
122.637 |
|
C1 |
C5 |
C11 |
118.824 |
|
C3 |
C1 |
C4 |
112.905 |
|
C3 |
C1 |
C5 |
112.905 |
|
C3 |
C6 |
C12 |
120.682 |
|
C3 |
C9 |
C15 |
121.001 |
|
C4 |
C1 |
C5 |
112.905 |
|
C4 |
C7 |
C13 |
120.682 |
|
C4 |
C10 |
C16 |
121.001 |
|
C5 |
C8 |
C14 |
120.682 |
|
C5 |
C11 |
C17 |
121.001 |
|
C6 |
C3 |
C9 |
118.525 |
|
C6 |
C12 |
C18 |
120.334 |
|
C7 |
C4 |
C10 |
118.525 |
|
C7 |
C13 |
C19 |
120.334 |
|
C8 |
C5 |
C11 |
118.525 |
|
C8 |
C14 |
C20 |
120.334 |
|
C9 |
C15 |
C18 |
120.043 |
|
C10 |
C16 |
C19 |
120.043 |
|
C11 |
C17 |
C20 |
120.043 |
|
C12 |
C18 |
C15 |
119.414 |
|
C13 |
C19 |
C16 |
119.414 |
|
C14 |
C20 |
C17 |
119.414 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
C3 |
105.770 |
|
H2 |
C1 |
C4 |
105.770 |
|
H2 |
C1 |
C5 |
105.770 |
|
C3 |
C6 |
H21 |
119.749 |
|
C3 |
C9 |
H24 |
119.395 |
|
C4 |
C7 |
H22 |
119.749 |
|
C4 |
C10 |
H25 |
119.395 |
|
C5 |
C8 |
H23 |
119.749 |
|
C5 |
C11 |
H26 |
119.395 |
|
C6 |
C12 |
H27 |
119.537 |
|
C7 |
C13 |
H28 |
119.537 |
|
C8 |
C14 |
H29 |
119.537 |
|
C9 |
C15 |
H30 |
119.793 |
|
C10 |
C16 |
H31 |
119.793 |
|
C11 |
C17 |
H32 |
119.793 |
|
C12 |
C5 |
H21 |
26.164 |
|
C12 |
C18 |
H33 |
120.310 |
|
C13 |
C7 |
H22 |
119.566 |
|
C13 |
C19 |
H34 |
120.310 |
|
C14 |
C8 |
H23 |
119.566 |
|
C14 |
C20 |
H35 |
120.310 |
|
C15 |
C9 |
H24 |
119.603 |
|
C15 |
C18 |
H33 |
120.276 |
|
C16 |
C10 |
H25 |
119.604 |
|
C16 |
C19 |
H34 |
120.276 |
|
C17 |
C11 |
H26 |
119.603 |
|
C17 |
C20 |
H35 |
120.276 |
|
C18 |
C12 |
H27 |
120.129 |
|
C18 |
C15 |
H30 |
120.164 |
|
C19 |
C13 |
H28 |
120.129 |
|
C19 |
C16 |
H31 |
120.164 |
|
C20 |
C14 |
H29 |
120.129 |
|
C20 |
C17 |
H32 |
120.164 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.