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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
mPW1PW91/6-311G*
Point group is C3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7455 |
|
-0.0000 |
-0.0000 |
0.7455 |
| H2 |
0.0000 |
0.0000 |
1.8421 |
|
-0.0000 |
-0.0000 |
1.8421 |
| C3 |
0.0000 |
1.4632 |
0.3284 |
|
-1.4591 |
0.1100 |
0.3284 |
| C4 |
1.2672 |
-0.7316 |
0.3284 |
|
0.8248 |
1.2086 |
0.3284 |
| C5 |
-1.2672 |
-0.7316 |
0.3284 |
|
0.6343 |
-1.3186 |
0.3284 |
| C6 |
0.7237 |
1.9356 |
-0.7637 |
|
-1.8757 |
0.8672 |
-0.7637 |
| C7 |
1.3144 |
-1.5945 |
-0.7637 |
|
1.6889 |
1.1908 |
-0.7637 |
| C8 |
-2.0381 |
-0.3411 |
-0.7637 |
|
0.1868 |
-2.0580 |
-0.7637 |
| C9 |
-0.7788 |
2.3684 |
1.0520 |
|
-2.4202 |
-0.5985 |
1.0520 |
| C10 |
2.4405 |
-0.5097 |
1.0520 |
|
0.6918 |
2.3953 |
1.0520 |
| C11 |
-1.6617 |
-1.8587 |
1.0520 |
|
1.7285 |
-1.7967 |
1.0520 |
| C12 |
0.6654 |
3.2777 |
-1.1267 |
|
-3.2183 |
0.9100 |
-1.1267 |
| C13 |
2.5058 |
-2.2151 |
-1.1267 |
|
2.3973 |
2.3321 |
-1.1267 |
| C14 |
-3.1712 |
-1.0625 |
-1.1267 |
|
0.8210 |
-3.2422 |
-1.1267 |
| C15 |
-0.8365 |
3.7074 |
0.6949 |
|
-3.7598 |
-0.5553 |
0.6949 |
| C16 |
3.6289 |
-1.1293 |
0.6949 |
|
1.3990 |
3.5337 |
0.6949 |
| C17 |
-2.7924 |
-2.5781 |
0.6949 |
|
2.3608 |
-2.9784 |
0.6949 |
| C18 |
-0.1132 |
4.1676 |
-0.4001 |
|
-4.1643 |
0.2005 |
-0.4001 |
| C19 |
3.6659 |
-1.9857 |
-0.4001 |
|
2.2558 |
3.5061 |
-0.4001 |
| C20 |
-3.5526 |
-2.1819 |
-0.4001 |
|
1.9085 |
-3.7066 |
-0.4001 |
| H21 |
1.3461 |
1.2522 |
-1.3303 |
|
-1.1474 |
1.4364 |
-1.3303 |
| H22 |
0.4114 |
-1.7918 |
-1.3303 |
|
1.8177 |
0.2755 |
-1.3303 |
| H23 |
-1.7575 |
0.5396 |
-1.3303 |
|
-0.6703 |
-1.7119 |
-1.3303 |
| H24 |
-1.3517 |
2.0139 |
1.9037 |
|
-2.1099 |
-1.1964 |
1.9037 |
| H25 |
2.4200 |
0.1636 |
1.9037 |
|
0.0188 |
2.4254 |
1.9037 |
| H26 |
-1.0683 |
-2.1776 |
1.9037 |
|
2.0911 |
-1.2290 |
1.9037 |
| H27 |
1.2377 |
3.6270 |
-1.9794 |
|
-3.5236 |
1.5070 |
-1.9794 |
| H28 |
2.5222 |
-2.8854 |
-1.9794 |
|
3.0669 |
2.2980 |
-1.9794 |
| H29 |
-3.7599 |
-0.7416 |
-1.9794 |
|
0.4567 |
-3.8050 |
-1.9794 |
| H30 |
-1.4445 |
4.3943 |
1.2736 |
|
-4.4905 |
-1.1099 |
1.2736 |
| H31 |
4.5279 |
-0.9462 |
1.2736 |
|
1.2840 |
4.4439 |
1.2736 |
| H32 |
-3.0834 |
-3.4481 |
1.2736 |
|
3.2065 |
-3.3339 |
1.2736 |
| H33 |
-0.1537 |
5.2143 |
-0.6809 |
|
-5.2111 |
0.2388 |
-0.6809 |
| H34 |
4.5926 |
-2.4740 |
-0.6809 |
|
2.8124 |
4.3935 |
-0.6809 |
| H35 |
-4.4388 |
-2.7403 |
-0.6809 |
|
2.3987 |
-4.6323 |
-0.6809 |
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 |
|
1.0966 |
1.5215 |
1.5215 |
1.5215 |
2.5589 |
2.5589 |
2.5589 |
2.5119 |
2.5119 |
2.5119 |
3.8329 |
3.8329 |
3.8329 |
3.8009 |
3.8009 |
3.8009 |
4.3237 |
4.3237 |
4.3237 |
2.7729 |
2.7729 |
2.7729 |
2.6878 |
2.6878 |
2.6878 |
4.7023 |
4.7023 |
4.7023 |
4.6557 |
4.6557 |
4.6557 |
5.4080 |
5.4080 |
5.4080 |
| H2 |
1.0966 |
| 2.1053 |
2.1053 |
2.1053 |
3.3258 |
3.3258 |
3.3258 |
2.6154 |
2.6154 |
2.6154 |
4.4721 |
4.4721 |
4.4721 |
3.9699 |
3.9699 |
3.9699 |
4.7339 |
4.7339 |
4.7339 |
3.6666 |
3.6666 |
3.6666 |
2.4263 |
2.4263 |
2.4263 |
5.4121 |
5.4121 |
5.4121 |
4.6605 |
4.6605 |
4.6605 |
5.7946 |
5.7946 |
5.7946 |
| C3 |
1.5215 |
2.1053 |
| 2.5344 |
2.5344 |
1.3927 |
3.5029 |
2.9330 |
1.3962 |
3.2206 |
3.7842 |
2.4192 |
4.6826 |
4.3074 |
2.4228 |
4.4749 |
4.9259 |
2.8031 |
5.0857 |
5.1419 |
2.1466 |
3.6764 |
2.5871 |
2.1475 |
3.1665 |
4.1083 |
3.3970 |
5.5315 |
4.9319 |
3.4017 |
5.2154 |
5.8756 |
3.8875 |
6.1329 |
6.1961 |
| C4 |
1.5215 |
2.1053 |
2.5344 |
| 2.5344 |
2.9330 |
1.3927 |
3.5029 |
3.7842 |
1.3962 |
3.2206 |
4.3074 |
2.4192 |
4.6826 |
4.9259 |
2.4228 |
4.4749 |
5.1419 |
2.8031 |
5.0857 |
2.5871 |
2.1466 |
3.6764 |
4.1083 |
2.1475 |
3.1665 |
4.9319 |
3.3970 |
5.5315 |
5.8756 |
3.4017 |
5.2154 |
6.1961 |
3.8875 |
6.1329 |
| C5 |
1.5215 |
2.1053 |
2.5344 |
2.5344 |
| 3.5029 |
2.9330 |
1.3927 |
3.2206 |
3.7842 |
1.3962 |
4.6826 |
4.3074 |
2.4192 |
4.4749 |
4.9259 |
2.4228 |
5.0857 |
5.1419 |
2.8030 |
3.6764 |
2.5871 |
2.1466 |
3.1665 |
4.1083 |
2.1475 |
5.5315 |
4.9319 |
3.3970 |
5.2154 |
5.8756 |
3.4017 |
6.1329 |
6.1961 |
3.8875 |
| C6 |
2.5589 |
3.3258 |
1.3927 |
2.9330 |
3.5029 |
| 3.5792 |
3.5792 |
2.3962 |
3.4963 |
4.8356 |
1.3915 |
4.5317 |
4.9286 |
2.7750 |
4.4678 |
5.9046 |
2.4113 |
4.9158 |
5.9475 |
1.0841 |
3.7832 |
2.9027 |
3.3806 |
3.6239 |
5.2196 |
2.1454 |
5.2872 |
5.3617 |
3.8597 |
5.1892 |
6.9014 |
3.3951 |
5.8668 |
6.9658 |
| C7 |
2.5589 |
3.3258 |
3.5029 |
1.3927 |
2.9330 |
3.5792 |
| 3.5792 |
4.8356 |
2.3962 |
3.4963 |
4.9286 |
1.3915 |
4.5317 |
5.9046 |
2.7751 |
4.4678 |
5.9475 |
2.4113 |
4.9158 |
2.9027 |
1.0841 |
3.7832 |
5.2196 |
3.3806 |
3.6239 |
5.3617 |
2.1454 |
5.2872 |
6.9014 |
3.8597 |
5.1892 |
6.9658 |
3.3951 |
5.8668 |
| C8 |
2.5589 |
3.3258 |
2.9330 |
3.5029 |
1.3927 |
3.5792 |
3.5792 |
| 3.4963 |
4.8356 |
2.3962 |
4.5317 |
4.9286 |
1.3915 |
4.4678 |
5.9046 |
2.7751 |
4.9158 |
5.9475 |
2.4113 |
3.7832 |
2.9027 |
1.0841 |
3.6239 |
5.2196 |
3.3806 |
5.2872 |
5.3617 |
2.1454 |
5.1892 |
6.9014 |
3.8597 |
5.8668 |
6.9658 |
3.3951 |
| C9 |
2.5119 |
2.6154 |
1.3962 |
3.7842 |
3.2206 |
2.3962 |
4.8356 |
3.4963 |
| 4.3183 |
4.3183 |
2.7676 |
6.0452 |
4.7161 |
1.3870 |
5.6382 |
5.3525 |
2.4060 |
6.3892 |
5.5233 |
3.3818 |
4.9396 |
3.1587 |
1.0859 |
3.9773 |
4.6341 |
3.8522 |
6.9056 |
5.2676 |
2.1440 |
6.2607 |
6.2603 |
3.3901 |
7.4366 |
6.5189 |
| C10 |
2.5119 |
2.6154 |
3.2206 |
1.3962 |
3.7842 |
3.4963 |
2.3962 |
4.8356 |
4.3183 |
| 4.3183 |
4.7161 |
2.7676 |
6.0452 |
5.3525 |
1.3870 |
5.6382 |
5.5233 |
2.4060 |
6.3892 |
3.1587 |
3.3818 |
4.9396 |
4.6341 |
1.0859 |
3.9773 |
5.2676 |
3.8522 |
6.9056 |
6.2603 |
2.1440 |
6.2607 |
6.5189 |
3.3901 |
7.4366 |
| C11 |
2.5119 |
2.6154 |
3.7842 |
3.2206 |
1.3962 |
4.8356 |
3.4963 |
2.3962 |
4.3183 |
4.3183 |
| 6.0452 |
4.7161 |
2.7676 |
5.6382 |
5.3525 |
1.3870 |
6.3892 |
5.5233 |
2.4060 |
4.9396 |
3.1587 |
3.3818 |
3.9773 |
4.6341 |
1.0859 |
6.9056 |
5.2676 |
3.8522 |
6.2607 |
6.2603 |
2.1440 |
7.4366 |
6.5189 |
3.3901 |
| C12 |
3.8329 |
4.4721 |
2.4192 |
4.3074 |
4.6826 |
1.3915 |
4.9286 |
4.5317 |
2.7676 |
4.7161 |
6.0452 |
| 5.7929 |
5.7929 |
2.3997 |
5.6144 |
7.0402 |
1.3879 |
6.1019 |
6.9373 |
2.1464 |
5.0799 |
3.6618 |
3.8535 |
4.6860 |
6.4768 |
1.0847 |
6.4929 |
6.0386 |
3.3853 |
6.2065 |
8.0654 |
2.1495 |
6.9787 |
7.9037 |
| C13 |
3.8329 |
4.4721 |
4.6826 |
2.4192 |
4.3074 |
4.5317 |
1.3915 |
4.9286 |
6.0452 |
2.7676 |
4.7161 |
5.7929 |
| 5.7929 |
7.0402 |
2.3997 |
5.6144 |
6.9373 |
1.3879 |
6.1019 |
3.6618 |
2.1464 |
5.0799 |
6.4768 |
3.8535 |
4.6860 |
6.0386 |
1.0847 |
6.4929 |
8.0654 |
3.3853 |
6.2065 |
7.9037 |
2.1495 |
6.9787 |
| C14 |
3.8329 |
4.4721 |
4.3074 |
4.6826 |
2.4192 |
4.9286 |
4.5317 |
1.3915 |
4.7161 |
6.0452 |
2.7676 |
5.7929 |
5.7929 |
| 5.6144 |
7.0402 |
2.3997 |
6.1019 |
6.9373 |
1.3879 |
5.0799 |
3.6618 |
2.1464 |
4.6860 |
6.4768 |
3.8535 |
6.4929 |
6.0386 |
1.0847 |
6.2065 |
8.0654 |
3.3853 |
6.9787 |
7.9037 |
2.1495 |
| C15 |
3.8009 |
3.9699 |
2.4228 |
4.9259 |
4.4749 |
2.7750 |
5.9046 |
4.4678 |
1.3870 |
5.3525 |
5.6382 |
2.3997 |
7.0402 |
5.6144 |
| 6.5828 |
6.5828 |
1.3907 |
7.3404 |
6.5772 |
3.8591 |
5.9916 |
3.8709 |
2.1434 |
4.9622 |
6.0123 |
3.3854 |
7.8674 |
5.9575 |
1.0847 |
7.1251 |
7.5223 |
2.1517 |
8.3413 |
7.5128 |
| C16 |
3.8009 |
3.9699 |
4.4749 |
2.4228 |
4.9259 |
4.4678 |
2.7751 |
5.9046 |
5.6382 |
1.3870 |
5.3525 |
5.6144 |
2.3997 |
7.0402 |
6.5828 |
| 6.5828 |
6.5772 |
1.3907 |
7.3404 |
3.8709 |
3.8591 |
5.9916 |
6.0123 |
2.1434 |
4.9622 |
5.9575 |
3.3854 |
7.8674 |
7.5223 |
1.0847 |
7.1251 |
7.5128 |
2.1517 |
8.3413 |
| C17 |
3.8009 |
3.9699 |
4.9259 |
4.4749 |
2.4228 |
5.9046 |
4.4678 |
2.7751 |
5.3525 |
5.6382 |
1.3870 |
7.0402 |
5.6144 |
2.3997 |
6.5828 |
6.5828 |
| 7.3404 |
6.5772 |
1.3907 |
5.9916 |
3.8709 |
3.8591 |
4.9622 |
6.0123 |
2.1434 |
7.8674 |
5.9575 |
3.3854 |
7.1251 |
7.5223 |
1.0847 |
8.3413 |
7.5128 |
2.1517 |
| C18 |
4.3237 |
4.7339 |
2.8031 |
5.1419 |
5.0857 |
2.4113 |
5.9475 |
4.9158 |
2.4060 |
5.5233 |
6.3892 |
1.3879 |
6.9373 |
6.1019 |
1.3907 |
6.5772 |
7.3404 |
| 7.2211 |
7.2211 |
3.3903 |
6.0544 |
4.0903 |
3.3882 |
5.2684 |
6.8177 |
2.1474 |
7.6931 |
6.3160 |
2.1506 |
7.1058 |
8.3440 |
1.0844 |
8.1446 |
8.1552 |
| C19 |
4.3237 |
4.7339 |
5.0857 |
2.8031 |
5.1419 |
4.9158 |
2.4113 |
5.9475 |
6.3892 |
2.4060 |
5.5233 |
6.1019 |
1.3879 |
6.9373 |
7.3404 |
1.3907 |
6.5772 |
7.2211 |
| 7.2211 |
4.0903 |
3.3903 |
6.0544 |
6.8177 |
3.3882 |
5.2684 |
6.3160 |
2.1474 |
7.6931 |
8.3440 |
2.1506 |
7.1058 |
8.1552 |
1.0844 |
8.1446 |
| C20 |
4.3237 |
4.7339 |
5.1419 |
5.0857 |
2.8030 |
5.9475 |
4.9158 |
2.4113 |
5.5233 |
6.3892 |
2.4060 |
6.9373 |
6.1019 |
1.3879 |
6.5772 |
7.3404 |
1.3907 |
7.2211 |
7.2211 |
| 6.0544 |
4.0903 |
3.3903 |
5.2684 |
6.8177 |
3.3882 |
7.6931 |
6.3160 |
2.1474 |
7.1058 |
8.3440 |
2.1506 |
8.1446 |
8.1552 |
1.0844 |
| H21 |
2.7729 |
3.6666 |
2.1466 |
2.5871 |
3.6764 |
1.0841 |
2.9027 |
3.7832 |
3.3818 |
3.1587 |
4.9396 |
2.1464 |
3.6618 |
5.0799 |
3.8591 |
3.8709 |
5.9916 |
3.3903 |
4.0903 |
6.0544 |
| 3.1843 |
3.1843 |
4.2798 |
3.5772 |
5.2963 |
2.4643 |
4.3502 |
5.5197 |
4.9437 |
4.6623 |
6.9637 |
4.2859 |
4.9846 |
7.0588 |
| H22 |
2.7729 |
3.6666 |
3.6764 |
2.1466 |
2.5871 |
3.7832 |
1.0841 |
2.9027 |
4.9396 |
3.3818 |
3.1587 |
5.0799 |
2.1464 |
3.6618 |
5.9916 |
3.8591 |
3.8709 |
6.0544 |
3.3903 |
4.0903 |
3.1843 |
| 3.1843 |
5.2963 |
4.2798 |
3.5772 |
5.5197 |
2.4643 |
4.3502 |
6.9637 |
4.9437 |
4.6623 |
7.0588 |
4.2859 |
4.9846 |
| H23 |
2.7729 |
3.6666 |
2.5871 |
3.6764 |
2.1466 |
2.9027 |
3.7832 |
1.0841 |
3.1587 |
4.9396 |
3.3818 |
3.6618 |
5.0799 |
2.1464 |
3.8709 |
5.9916 |
3.8591 |
4.0903 |
6.0544 |
3.3903 |
3.1843 |
3.1843 |
| 3.5772 |
5.2963 |
4.2798 |
4.3502 |
5.5197 |
2.4643 |
4.6623 |
6.9637 |
4.9437 |
4.9846 |
7.0588 |
4.2859 |
| H24 |
2.6878 |
2.4263 |
2.1475 |
4.1083 |
3.1665 |
3.3806 |
5.2196 |
3.6239 |
1.0859 |
4.6341 |
3.9773 |
3.8535 |
6.4768 |
4.6860 |
2.1434 |
6.0123 |
4.9622 |
3.3882 |
6.8177 |
5.2684 |
4.2798 |
5.2963 |
3.5772 |
| 4.2011 |
4.2011 |
4.9381 |
7.3545 |
5.3358 |
2.4641 |
6.6128 |
5.7645 |
4.2845 |
7.8839 |
6.2300 |
| H25 |
2.6878 |
2.4263 |
3.1665 |
2.1475 |
4.1083 |
3.6239 |
3.3806 |
5.2196 |
3.9773 |
1.0859 |
4.6341 |
4.6860 |
3.8535 |
6.4768 |
4.9622 |
2.1434 |
6.0123 |
5.2684 |
3.3882 |
6.8177 |
3.5772 |
4.2798 |
5.2963 |
4.2011 |
| 4.2011 |
5.3358 |
4.9381 |
7.3545 |
5.7645 |
2.4641 |
6.6128 |
6.2300 |
4.2845 |
7.8839 |
| H26 |
2.6878 |
2.4263 |
4.1083 |
3.1665 |
2.1475 |
5.2196 |
3.6239 |
3.3806 |
4.6341 |
3.9773 |
1.0859 |
6.4768 |
4.6860 |
3.8535 |
6.0123 |
4.9622 |
2.1434 |
6.8177 |
5.2684 |
3.3882 |
5.2963 |
3.5772 |
4.2798 |
4.2011 |
4.2011 |
| 7.3545 |
5.3358 |
4.9381 |
6.6128 |
5.7645 |
2.4641 |
7.8839 |
6.2300 |
4.2845 |
| H27 |
4.7023 |
5.4121 |
3.3970 |
4.9319 |
5.5315 |
2.1454 |
5.3617 |
5.2872 |
3.8522 |
5.2676 |
6.9056 |
1.0847 |
6.0386 |
6.4929 |
3.3854 |
5.9575 |
7.8674 |
2.1474 |
6.3160 |
7.6931 |
2.4643 |
5.5197 |
4.3502 |
4.9381 |
5.3358 |
7.3545 |
| 6.6378 |
6.6378 |
4.2855 |
6.5054 |
8.9057 |
2.4783 |
7.0826 |
8.6285 |
| H28 |
4.7023 |
5.4121 |
5.5315 |
3.3970 |
4.9319 |
5.2872 |
2.1454 |
5.3617 |
6.9056 |
3.8522 |
5.2676 |
6.4929 |
1.0847 |
6.0386 |
7.8674 |
3.3854 |
5.9575 |
7.6931 |
2.1474 |
6.3160 |
4.3502 |
2.4643 |
5.5197 |
7.3545 |
4.9381 |
5.3358 |
6.6378 |
| 6.6378 |
8.9057 |
4.2855 |
6.5054 |
8.6285 |
2.4783 |
7.0826 |
| H29 |
4.7023 |
5.4121 |
4.9319 |
5.5315 |
3.3970 |
5.3617 |
5.2872 |
2.1454 |
5.2676 |
6.9056 |
3.8522 |
6.0386 |
6.4929 |
1.0847 |
5.9575 |
7.8674 |
3.3854 |
6.3160 |
7.6931 |
2.1474 |
5.5197 |
4.3502 |
2.4643 |
5.3358 |
7.3545 |
4.9381 |
6.6378 |
6.6378 |
| 6.5054 |
8.9057 |
4.2855 |
7.0826 |
8.6285 |
2.4783 |
| H30 |
4.6557 |
4.6605 |
3.4017 |
5.8756 |
5.2154 |
3.8597 |
6.9014 |
5.1892 |
2.1440 |
6.2603 |
6.2607 |
3.3853 |
8.0654 |
6.2065 |
1.0847 |
7.5223 |
7.1251 |
2.1506 |
8.3440 |
7.1058 |
4.9437 |
6.9637 |
4.6623 |
2.4641 |
5.7645 |
6.6128 |
4.2855 |
8.9057 |
6.5054 |
| 8.0119 |
8.0119 |
2.4816 |
9.3510 |
7.9805 |
| H31 |
4.6557 |
4.6605 |
5.2154 |
3.4017 |
5.8756 |
5.1892 |
3.8597 |
6.9014 |
6.2607 |
2.1440 |
6.2603 |
6.2065 |
3.3853 |
8.0654 |
7.1251 |
1.0847 |
7.5223 |
7.1058 |
2.1506 |
8.3440 |
4.6623 |
4.9437 |
6.9637 |
6.6128 |
2.4641 |
5.7645 |
6.5054 |
4.2855 |
8.9057 |
8.0119 |
| 8.0119 |
7.9805 |
2.4816 |
9.3510 |
| H32 |
4.6557 |
4.6605 |
5.8756 |
5.2154 |
3.4017 |
6.9014 |
5.1892 |
3.8597 |
6.2603 |
6.2607 |
2.1440 |
8.0654 |
6.2065 |
3.3853 |
7.5223 |
7.1251 |
1.0847 |
8.3440 |
7.1058 |
2.1506 |
6.9637 |
4.6623 |
4.9437 |
5.7645 |
6.6128 |
2.4641 |
8.9057 |
6.5054 |
4.2855 |
8.0119 |
8.0119 |
| 9.3510 |
7.9805 |
2.4816 |
| H33 |
5.4080 |
5.7946 |
3.8875 |
6.1961 |
6.1329 |
3.3951 |
6.9658 |
5.8668 |
3.3901 |
6.5189 |
7.4366 |
2.1495 |
7.9037 |
6.9787 |
2.1517 |
7.5128 |
8.3413 |
1.0844 |
8.1552 |
8.1446 |
4.2859 |
7.0588 |
4.9846 |
4.2845 |
6.2300 |
7.8839 |
2.4783 |
8.6285 |
7.0826 |
2.4816 |
7.9805 |
9.3510 |
| 9.0353 |
9.0353 |
| H34 |
5.4080 |
5.7946 |
6.1329 |
3.8875 |
6.1961 |
5.8668 |
3.3951 |
6.9658 |
7.4366 |
3.3901 |
6.5189 |
6.9787 |
2.1495 |
7.9037 |
8.3413 |
2.1517 |
7.5128 |
8.1446 |
1.0844 |
8.1552 |
4.9846 |
4.2859 |
7.0588 |
7.8839 |
4.2845 |
6.2300 |
7.0826 |
2.4783 |
8.6285 |
9.3510 |
2.4816 |
7.9805 |
9.0353 |
| 9.0353 |
| H35 |
5.4080 |
5.7946 |
6.1961 |
6.1329 |
3.8875 |
6.9658 |
5.8668 |
3.3951 |
6.5189 |
7.4366 |
3.3901 |
7.9037 |
6.9787 |
2.1495 |
7.5128 |
8.3413 |
2.1517 |
8.1552 |
8.1446 |
1.0844 |
7.0588 |
4.9846 |
4.2859 |
6.2300 |
7.8839 |
4.2845 |
8.6285 |
7.0826 |
2.4783 |
7.9805 |
9.3510 |
2.4816 |
9.0353 |
9.0353 |
|
Maximum atom distance is 9.3510Å
between atoms H30 and H34.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
122.761 |
|
C1 |
C3 |
C9 |
118.776 |
|
C1 |
C4 |
C7 |
122.761 |
|
C1 |
C4 |
C10 |
118.776 |
|
C1 |
C5 |
C8 |
122.761 |
|
C1 |
C5 |
C11 |
118.776 |
|
C3 |
C1 |
C4 |
112.786 |
|
C3 |
C1 |
C5 |
112.786 |
|
C3 |
C6 |
C12 |
120.658 |
|
C3 |
C9 |
C15 |
121.037 |
|
C4 |
C1 |
C5 |
112.786 |
|
C4 |
C7 |
C13 |
120.658 |
|
C4 |
C10 |
C16 |
121.037 |
|
C5 |
C8 |
C14 |
120.658 |
|
C5 |
C11 |
C17 |
121.037 |
|
C6 |
C3 |
C9 |
118.450 |
|
C6 |
C12 |
C18 |
120.355 |
|
C7 |
C4 |
C10 |
118.450 |
|
C7 |
C13 |
C19 |
120.355 |
|
C8 |
C5 |
C11 |
118.450 |
|
C8 |
C14 |
C20 |
120.355 |
|
C9 |
C15 |
C18 |
120.040 |
|
C10 |
C16 |
C19 |
120.040 |
|
C11 |
C17 |
C20 |
120.040 |
|
C12 |
C18 |
C15 |
119.459 |
|
C13 |
C19 |
C16 |
119.459 |
|
C14 |
C20 |
C17 |
119.459 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
C3 |
105.910 |
|
H2 |
C1 |
C4 |
105.910 |
|
H2 |
C1 |
C5 |
105.910 |
|
C3 |
C6 |
H21 |
119.623 |
|
C3 |
C9 |
H24 |
119.284 |
|
C4 |
C7 |
H22 |
119.623 |
|
C4 |
C10 |
H25 |
119.284 |
|
C5 |
C8 |
H23 |
119.623 |
|
C5 |
C11 |
H26 |
119.284 |
|
C6 |
C12 |
H27 |
119.574 |
|
C7 |
C13 |
H28 |
119.574 |
|
C8 |
C14 |
H29 |
119.574 |
|
C9 |
C15 |
H30 |
119.826 |
|
C10 |
C16 |
H31 |
119.826 |
|
C11 |
C17 |
H32 |
119.826 |
|
C12 |
C5 |
H21 |
26.415 |
|
C12 |
C18 |
H33 |
120.287 |
|
C13 |
C7 |
H22 |
119.716 |
|
C13 |
C19 |
H34 |
120.287 |
|
C14 |
C8 |
H23 |
119.716 |
|
C14 |
C20 |
H35 |
120.287 |
|
C15 |
C9 |
H24 |
119.678 |
|
C15 |
C18 |
H33 |
120.254 |
|
C16 |
C10 |
H25 |
119.677 |
|
C16 |
C19 |
H34 |
120.254 |
|
C17 |
C11 |
H26 |
119.677 |
|
C17 |
C20 |
H35 |
120.254 |
|
C18 |
C12 |
H27 |
120.070 |
|
C18 |
C15 |
H30 |
120.134 |
|
C19 |
C13 |
H28 |
120.069 |
|
C19 |
C16 |
H31 |
120.134 |
|
C20 |
C14 |
H29 |
120.069 |
|
C20 |
C17 |
H32 |
120.134 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.