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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
HF/CEP-31G
Point group is C3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7588 |
|
-0.0000 |
-0.0000 |
0.7588 |
| H2 |
0.0000 |
0.0000 |
1.8474 |
|
-0.0000 |
-0.0000 |
1.8474 |
| C3 |
0.0000 |
1.4805 |
0.3335 |
|
0.7550 |
-1.2735 |
0.3335 |
| C4 |
1.2821 |
-0.7402 |
0.3335 |
|
0.7253 |
1.2906 |
0.3335 |
| C5 |
-1.2821 |
-0.7402 |
0.3335 |
|
-1.4804 |
-0.0171 |
0.3335 |
| C6 |
0.7334 |
1.9540 |
-0.7726 |
|
1.6274 |
-1.3068 |
-0.7726 |
| C7 |
1.3255 |
-1.6121 |
-0.7726 |
|
0.3180 |
2.0627 |
-0.7726 |
| C8 |
-2.0589 |
-0.3419 |
-0.7726 |
|
-1.9454 |
-0.7560 |
-0.7726 |
| C9 |
-0.7877 |
2.3940 |
1.0687 |
|
0.5433 |
-2.4610 |
1.0687 |
| C10 |
2.4671 |
-0.5148 |
1.0687 |
|
1.8596 |
1.7010 |
1.0687 |
| C11 |
-1.6794 |
-1.8792 |
1.0687 |
|
-2.4029 |
0.7600 |
1.0687 |
| C12 |
0.6699 |
3.3130 |
-1.1438 |
|
2.2658 |
-2.5082 |
-1.1438 |
| C13 |
2.5342 |
-2.2367 |
-1.1438 |
|
1.0392 |
3.2164 |
-1.1438 |
| C14 |
-3.2041 |
-1.0764 |
-1.1438 |
|
-3.3051 |
-0.7082 |
-1.1438 |
| C15 |
-0.8487 |
3.7512 |
0.7052 |
|
1.1830 |
-3.6595 |
0.7052 |
| C16 |
3.6730 |
-1.1406 |
0.7052 |
|
2.5777 |
2.8543 |
0.7052 |
| C17 |
-2.8243 |
-2.6106 |
0.7052 |
|
-3.7607 |
0.8052 |
0.7052 |
| C18 |
-0.1191 |
4.2168 |
-0.4082 |
|
2.0481 |
-3.6880 |
-0.4082 |
| C19 |
3.7114 |
-2.0053 |
-0.4082 |
|
2.1698 |
3.6177 |
-0.4082 |
| C20 |
-3.5923 |
-2.2115 |
-0.4082 |
|
-4.2179 |
0.0703 |
-0.4082 |
| H21 |
1.3496 |
1.2818 |
-1.3418 |
|
1.8146 |
-0.4143 |
-1.3418 |
| H22 |
0.4353 |
-1.8097 |
-1.3418 |
|
-0.5485 |
1.7786 |
-1.3418 |
| H23 |
-1.7849 |
0.5278 |
-1.3418 |
|
-1.2661 |
-1.3643 |
-1.3418 |
| H24 |
-1.3543 |
2.0446 |
1.9164 |
|
-0.1222 |
-2.4494 |
1.9164 |
| H25 |
2.4478 |
0.1505 |
1.9164 |
|
2.1823 |
1.1189 |
1.9164 |
| H26 |
-1.0935 |
-2.1951 |
1.9164 |
|
-2.0601 |
1.3305 |
1.9164 |
| H27 |
1.2348 |
3.6587 |
-1.9937 |
|
2.9281 |
-2.5174 |
-1.9937 |
| H28 |
2.5511 |
-2.8988 |
-1.9937 |
|
0.7161 |
3.7945 |
-1.9937 |
| H29 |
-3.7860 |
-0.7600 |
-1.9937 |
|
-3.6442 |
-1.2771 |
-1.9937 |
| H30 |
-1.4533 |
4.4335 |
1.2793 |
|
1.0109 |
-4.5548 |
1.2793 |
| H31 |
4.5662 |
-0.9581 |
1.2793 |
|
3.4391 |
3.1528 |
1.2793 |
| H32 |
-3.1128 |
-3.4754 |
1.2793 |
|
-4.4500 |
1.4020 |
1.2793 |
| H33 |
-0.1628 |
5.2554 |
-0.6906 |
|
2.5401 |
-4.6036 |
-0.6906 |
| H34 |
4.6327 |
-2.4867 |
-0.6906 |
|
2.7168 |
4.5016 |
-0.6906 |
| H35 |
-4.4699 |
-2.7687 |
-0.6906 |
|
-5.2569 |
0.1020 |
-0.6906 |
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 |
|
1.0886 |
1.5403 |
1.5403 |
1.5403 |
2.5887 |
2.5887 |
2.5887 |
2.5392 |
2.5392 |
2.5392 |
3.8787 |
3.8787 |
3.8787 |
3.8463 |
3.8463 |
3.8463 |
4.3769 |
4.3769 |
4.3769 |
2.8065 |
2.8065 |
2.8065 |
2.7119 |
2.7119 |
2.7119 |
4.7421 |
4.7421 |
4.7421 |
4.6946 |
4.6946 |
4.6946 |
5.4540 |
5.4540 |
5.4540 |
| H2 |
1.0886 |
| 2.1174 |
2.1174 |
2.1174 |
3.3497 |
3.3497 |
3.3497 |
2.6378 |
2.6378 |
2.6378 |
4.5135 |
4.5135 |
4.5135 |
4.0120 |
4.0120 |
4.0120 |
4.7836 |
4.7836 |
4.7836 |
3.6925 |
3.6925 |
3.6925 |
2.4534 |
2.4534 |
2.4534 |
5.4465 |
5.4465 |
5.4465 |
4.7001 |
4.7001 |
4.7001 |
5.8384 |
5.8384 |
5.8384 |
| C3 |
1.5403 |
2.1174 |
| 2.5642 |
2.5642 |
1.4092 |
3.5419 |
2.9637 |
1.4126 |
3.2570 |
3.8272 |
2.4474 |
4.7352 |
4.3573 |
2.4525 |
4.5275 |
4.9851 |
2.8376 |
5.1454 |
5.2044 |
2.1604 |
3.7177 |
2.6268 |
2.1582 |
3.2041 |
4.1486 |
3.4184 |
5.5769 |
4.9769 |
3.4245 |
5.2622 |
5.9283 |
3.9148 |
6.1846 |
6.2517 |
| C4 |
1.5403 |
2.1174 |
2.5642 |
| 2.5642 |
2.9637 |
1.4092 |
3.5419 |
3.8273 |
1.4126 |
3.2570 |
4.3573 |
2.4474 |
4.7352 |
4.9851 |
2.4525 |
4.5275 |
5.2044 |
2.8376 |
5.1454 |
2.6268 |
2.1604 |
3.7177 |
4.1486 |
2.1582 |
3.2041 |
4.9769 |
3.4184 |
5.5769 |
5.9283 |
3.4245 |
5.2622 |
6.2517 |
3.9148 |
6.1846 |
| C5 |
1.5403 |
2.1174 |
2.5642 |
2.5642 |
| 3.5419 |
2.9637 |
1.4092 |
3.2570 |
3.8273 |
1.4126 |
4.7352 |
4.3573 |
2.4474 |
4.5275 |
4.9851 |
2.4525 |
5.1454 |
5.2044 |
2.8376 |
3.7177 |
2.6268 |
2.1604 |
3.2041 |
4.1486 |
2.1582 |
5.5769 |
4.9769 |
3.4184 |
5.2622 |
5.9283 |
3.4245 |
6.1846 |
6.2517 |
3.9148 |
| C6 |
2.5887 |
3.3497 |
1.4092 |
2.9637 |
3.5419 |
| 3.6150 |
3.6150 |
2.4285 |
3.5343 |
4.8893 |
1.4102 |
4.5763 |
4.9825 |
2.8137 |
4.5168 |
5.9730 |
2.4454 |
4.9676 |
6.0163 |
1.0749 |
3.8181 |
2.9495 |
3.4055 |
3.6637 |
5.2711 |
2.1560 |
5.3240 |
5.4112 |
3.8910 |
5.2327 |
6.9629 |
3.4219 |
5.9103 |
7.0275 |
| C7 |
2.5887 |
3.3497 |
3.5419 |
1.4092 |
2.9637 |
3.6150 |
| 3.6150 |
4.8893 |
2.4285 |
3.5343 |
4.9825 |
1.4102 |
4.5763 |
5.9730 |
2.8137 |
4.5168 |
6.0163 |
2.4454 |
4.9676 |
2.9495 |
1.0749 |
3.8181 |
5.2711 |
3.4055 |
3.6637 |
5.4112 |
2.1560 |
5.3240 |
6.9629 |
3.8910 |
5.2327 |
7.0275 |
3.4219 |
5.9103 |
| C8 |
2.5887 |
3.3497 |
2.9637 |
3.5419 |
1.4092 |
3.6150 |
3.6150 |
| 3.5343 |
4.8893 |
2.4285 |
4.5763 |
4.9825 |
1.4102 |
4.5168 |
5.9730 |
2.8137 |
4.9676 |
6.0163 |
2.4454 |
3.8181 |
2.9495 |
1.0749 |
3.6637 |
5.2711 |
3.4055 |
5.3240 |
5.4112 |
2.1560 |
5.2327 |
6.9629 |
3.8910 |
5.9103 |
7.0275 |
3.4219 |
| C9 |
2.5392 |
2.6378 |
1.4126 |
3.8273 |
3.2570 |
2.4285 |
4.8893 |
3.5343 |
| 4.3652 |
4.3652 |
2.8043 |
6.1134 |
4.7726 |
1.4063 |
5.7029 |
5.4153 |
2.4394 |
6.4635 |
5.5909 |
3.4081 |
4.9977 |
3.2073 |
1.0779 |
4.0274 |
4.6768 |
3.8818 |
6.9670 |
5.3212 |
2.1557 |
6.3202 |
6.3166 |
3.4166 |
7.5031 |
6.5808 |
| C10 |
2.5392 |
2.6378 |
3.2570 |
1.4126 |
3.8273 |
3.5343 |
2.4285 |
4.8893 |
4.3652 |
| 4.3652 |
4.7726 |
2.8043 |
6.1134 |
5.4153 |
1.4063 |
5.7029 |
5.5909 |
2.4394 |
6.4635 |
3.2073 |
3.4081 |
4.9977 |
4.6768 |
1.0779 |
4.0274 |
5.3212 |
3.8818 |
6.9670 |
6.3166 |
2.1557 |
6.3202 |
6.5808 |
3.4166 |
7.5031 |
| C11 |
2.5392 |
2.6378 |
3.8272 |
3.2570 |
1.4126 |
4.8893 |
3.5343 |
2.4285 |
4.3652 |
4.3652 |
| 6.1134 |
4.7726 |
2.8043 |
5.7029 |
5.4153 |
1.4063 |
6.4635 |
5.5909 |
2.4394 |
4.9977 |
3.2073 |
3.4081 |
4.0274 |
4.6768 |
1.0779 |
6.9670 |
5.3212 |
3.8818 |
6.3202 |
6.3166 |
2.1557 |
7.5031 |
6.5808 |
3.4166 |
| C12 |
3.8787 |
4.5135 |
2.4474 |
4.3573 |
4.7352 |
1.4102 |
4.9825 |
4.5763 |
2.8043 |
4.7726 |
6.1134 |
| 5.8545 |
5.8545 |
2.4325 |
5.6809 |
7.1216 |
1.4073 |
6.1706 |
7.0163 |
2.1511 |
5.1319 |
3.7178 |
3.8822 |
4.7463 |
6.5433 |
1.0775 |
6.5458 |
6.0964 |
3.4110 |
6.2686 |
8.1402 |
2.1614 |
7.0389 |
7.9756 |
| C13 |
3.8787 |
4.5135 |
4.7352 |
2.4474 |
4.3573 |
4.5763 |
1.4102 |
4.9825 |
6.1134 |
2.8043 |
4.7726 |
5.8545 |
| 5.8545 |
7.1216 |
2.4325 |
5.6809 |
7.0163 |
1.4073 |
6.1706 |
3.7178 |
2.1511 |
5.1319 |
6.5433 |
3.8822 |
4.7463 |
6.0964 |
1.0775 |
6.5458 |
8.1402 |
3.4110 |
6.2686 |
7.9756 |
2.1614 |
7.0389 |
| C14 |
3.8787 |
4.5135 |
4.3573 |
4.7352 |
2.4474 |
4.9825 |
4.5763 |
1.4102 |
4.7726 |
6.1134 |
2.8043 |
5.8545 |
5.8545 |
| 5.6809 |
7.1216 |
2.4325 |
6.1706 |
7.0163 |
1.4073 |
5.1319 |
3.7178 |
2.1511 |
4.7463 |
6.5433 |
3.8822 |
6.5458 |
6.0964 |
1.0775 |
6.2686 |
8.1402 |
3.4110 |
7.0389 |
7.9756 |
2.1614 |
| C15 |
3.8463 |
4.0120 |
2.4525 |
4.9851 |
4.5275 |
2.8137 |
5.9730 |
4.5168 |
1.4063 |
5.4153 |
5.7029 |
2.4325 |
7.1216 |
5.6809 |
| 6.6614 |
6.6614 |
1.4103 |
7.4277 |
6.6574 |
3.8885 |
6.0631 |
3.9315 |
2.1529 |
5.0298 |
6.0733 |
3.4109 |
7.9413 |
6.0218 |
1.0774 |
7.1991 |
7.5946 |
2.1637 |
8.4205 |
7.5875 |
| C16 |
3.8463 |
4.0120 |
4.5275 |
2.4525 |
4.9851 |
4.5168 |
2.8137 |
5.9730 |
5.7029 |
1.4063 |
5.4153 |
5.6809 |
2.4325 |
7.1216 |
6.6614 |
| 6.6614 |
6.6574 |
1.4103 |
7.4277 |
3.9315 |
3.8885 |
6.0631 |
6.0733 |
2.1529 |
5.0298 |
6.0218 |
3.4109 |
7.9413 |
7.5946 |
1.0774 |
7.1991 |
7.5875 |
2.1637 |
8.4205 |
| C17 |
3.8463 |
4.0120 |
4.9851 |
4.5275 |
2.4525 |
5.9730 |
4.5168 |
2.8137 |
5.4153 |
5.7029 |
1.4063 |
7.1216 |
5.6809 |
2.4325 |
6.6614 |
6.6614 |
| 7.4277 |
6.6574 |
1.4103 |
6.0631 |
3.9315 |
3.8885 |
5.0298 |
6.0733 |
2.1529 |
7.9413 |
6.0218 |
3.4109 |
7.1991 |
7.5946 |
1.0774 |
8.4205 |
7.5875 |
2.1637 |
| C18 |
4.3769 |
4.7836 |
2.8376 |
5.2044 |
5.1454 |
2.4454 |
6.0163 |
4.9676 |
2.4394 |
5.5909 |
6.4635 |
1.4073 |
7.0163 |
6.1706 |
1.4103 |
6.6574 |
7.4277 |
| 7.3066 |
7.3066 |
3.4121 |
6.1235 |
4.1539 |
3.4129 |
5.3411 |
6.8896 |
2.1583 |
7.7637 |
6.3819 |
2.1621 |
7.1818 |
8.4249 |
1.0772 |
8.2217 |
8.2345 |
| C19 |
4.3769 |
4.7836 |
5.1454 |
2.8376 |
5.2044 |
4.9676 |
2.4454 |
6.0163 |
6.4635 |
2.4394 |
5.5909 |
6.1706 |
1.4073 |
7.0163 |
7.4277 |
1.4103 |
6.6574 |
7.3066 |
| 7.3066 |
4.1539 |
3.4121 |
6.1235 |
6.8896 |
3.4129 |
5.3411 |
6.3819 |
2.1583 |
7.7637 |
8.4249 |
2.1621 |
7.1818 |
8.2345 |
1.0772 |
8.2217 |
| C20 |
4.3769 |
4.7836 |
5.2044 |
5.1454 |
2.8376 |
6.0163 |
4.9676 |
2.4454 |
5.5909 |
6.4635 |
2.4394 |
7.0163 |
6.1706 |
1.4073 |
6.6574 |
7.4277 |
1.4103 |
7.3066 |
7.3066 |
| 6.1235 |
4.1539 |
3.4121 |
5.3411 |
6.8896 |
3.4129 |
7.7637 |
6.3819 |
2.1583 |
7.1818 |
8.4249 |
2.1621 |
8.2217 |
8.2345 |
1.0772 |
| H21 |
2.8065 |
3.6925 |
2.1604 |
2.6268 |
3.7177 |
1.0749 |
2.9495 |
3.8181 |
3.4081 |
3.2073 |
4.9977 |
2.1511 |
3.7178 |
5.1319 |
3.8885 |
3.9315 |
6.0631 |
3.4121 |
4.1539 |
6.1235 |
| 3.2238 |
3.2238 |
4.3021 |
3.6197 |
5.3548 |
2.4674 |
4.3984 |
5.5648 |
4.9658 |
4.7153 |
7.0295 |
4.3013 |
5.0403 |
7.1202 |
| H22 |
2.8065 |
3.6925 |
3.7177 |
2.1604 |
2.6268 |
3.8181 |
1.0749 |
2.9495 |
4.9977 |
3.4081 |
3.2073 |
5.1319 |
2.1511 |
3.7178 |
6.0631 |
3.8885 |
3.9315 |
6.1235 |
3.4121 |
4.1539 |
3.2238 |
| 3.2238 |
5.3548 |
4.3021 |
3.6197 |
5.5648 |
2.4674 |
4.3984 |
7.0295 |
4.9658 |
4.7153 |
7.1202 |
4.3013 |
5.0403 |
| H23 |
2.8065 |
3.6925 |
2.6268 |
3.7177 |
2.1604 |
2.9495 |
3.8181 |
1.0749 |
3.2073 |
4.9977 |
3.4081 |
3.7178 |
5.1319 |
2.1511 |
3.9315 |
6.0631 |
3.8885 |
4.1539 |
6.1235 |
3.4121 |
3.2238 |
3.2238 |
| 3.6197 |
5.3548 |
4.3021 |
4.3984 |
5.5648 |
2.4674 |
4.7153 |
7.0295 |
4.9658 |
5.0403 |
7.1202 |
4.3013 |
| H24 |
2.7119 |
2.4534 |
2.1582 |
4.1486 |
3.2041 |
3.4055 |
5.2711 |
3.6637 |
1.0779 |
4.6768 |
4.0274 |
3.8822 |
6.5433 |
4.7463 |
2.1529 |
6.0733 |
5.0298 |
3.4129 |
6.8896 |
5.3411 |
4.3021 |
5.3548 |
3.6197 |
| 4.2477 |
4.2477 |
4.9597 |
7.4147 |
5.3915 |
2.4744 |
6.6688 |
5.8282 |
4.3041 |
7.9481 |
6.2985 |
| H25 |
2.7119 |
2.4534 |
3.2041 |
2.1582 |
4.1486 |
3.6637 |
3.4055 |
5.2711 |
4.0274 |
1.0779 |
4.6768 |
4.7463 |
3.8822 |
6.5433 |
5.0298 |
2.1529 |
6.0733 |
5.3411 |
3.4129 |
6.8896 |
3.6197 |
4.3021 |
5.3548 |
4.2477 |
| 4.2477 |
5.3915 |
4.9597 |
7.4147 |
5.8282 |
2.4744 |
6.6688 |
6.2985 |
4.3041 |
7.9482 |
| H26 |
2.7119 |
2.4534 |
4.1486 |
3.2041 |
2.1582 |
5.2711 |
3.6637 |
3.4055 |
4.6768 |
4.0274 |
1.0779 |
6.5433 |
4.7463 |
3.8822 |
6.0733 |
5.0298 |
2.1529 |
6.8896 |
5.3411 |
3.4129 |
5.3548 |
3.6197 |
4.3021 |
4.2477 |
4.2477 |
| 7.4147 |
5.3915 |
4.9597 |
6.6688 |
5.8282 |
2.4744 |
7.9482 |
6.2985 |
4.3041 |
| H27 |
4.7421 |
5.4465 |
3.4184 |
4.9769 |
5.5769 |
2.1560 |
5.4112 |
5.3240 |
3.8818 |
5.3212 |
6.9670 |
1.0775 |
6.0964 |
6.5458 |
3.4109 |
6.0218 |
7.9413 |
2.1583 |
6.3819 |
7.7637 |
2.4674 |
5.5648 |
4.3984 |
4.9597 |
5.3915 |
7.4147 |
| 6.6883 |
6.6883 |
4.3057 |
6.5670 |
8.9727 |
2.4902 |
7.1421 |
8.6922 |
| H28 |
4.7421 |
5.4465 |
5.5769 |
3.4184 |
4.9769 |
5.3240 |
2.1560 |
5.4112 |
6.9670 |
3.8818 |
5.3212 |
6.5458 |
1.0775 |
6.0964 |
7.9413 |
3.4109 |
6.0218 |
7.7637 |
2.1583 |
6.3819 |
4.3984 |
2.4674 |
5.5648 |
7.4147 |
4.9597 |
5.3915 |
6.6883 |
| 6.6883 |
8.9727 |
4.3057 |
6.5670 |
8.6922 |
2.4902 |
7.1421 |
| H29 |
4.7421 |
5.4465 |
4.9769 |
5.5769 |
3.4184 |
5.4112 |
5.3240 |
2.1560 |
5.3212 |
6.9670 |
3.8818 |
6.0964 |
6.5458 |
1.0775 |
6.0218 |
7.9413 |
3.4109 |
6.3819 |
7.7637 |
2.1583 |
5.5648 |
4.3984 |
2.4674 |
5.3915 |
7.4147 |
4.9597 |
6.6883 |
6.6883 |
| 6.5670 |
8.9727 |
4.3057 |
7.1421 |
8.6922 |
2.4902 |
| H30 |
4.6946 |
4.7001 |
3.4245 |
5.9283 |
5.2622 |
3.8910 |
6.9629 |
5.2327 |
2.1557 |
6.3166 |
6.3202 |
3.4110 |
8.1402 |
6.2686 |
1.0774 |
7.5946 |
7.1991 |
2.1621 |
8.4249 |
7.1818 |
4.9658 |
7.0295 |
4.7153 |
2.4744 |
5.8282 |
6.6688 |
4.3057 |
8.9727 |
6.5670 |
| 8.0811 |
8.0811 |
2.4943 |
9.4239 |
8.0530 |
| H31 |
4.6946 |
4.7001 |
5.2622 |
3.4245 |
5.9283 |
5.2327 |
3.8910 |
6.9629 |
6.3202 |
2.1557 |
6.3166 |
6.2686 |
3.4110 |
8.1402 |
7.1991 |
1.0774 |
7.5946 |
7.1818 |
2.1621 |
8.4249 |
4.7153 |
4.9658 |
7.0295 |
6.6688 |
2.4744 |
5.8282 |
6.5670 |
4.3057 |
8.9727 |
8.0811 |
| 8.0811 |
8.0530 |
2.4943 |
9.4239 |
| H32 |
4.6946 |
4.7001 |
5.9283 |
5.2622 |
3.4245 |
6.9629 |
5.2327 |
3.8910 |
6.3166 |
6.3202 |
2.1557 |
8.1402 |
6.2686 |
3.4110 |
7.5946 |
7.1991 |
1.0774 |
8.4249 |
7.1818 |
2.1621 |
7.0295 |
4.7153 |
4.9658 |
5.8282 |
6.6688 |
2.4744 |
8.9727 |
6.5670 |
4.3057 |
8.0811 |
8.0811 |
| 9.4239 |
8.0530 |
2.4943 |
| H33 |
5.4540 |
5.8384 |
3.9148 |
6.2517 |
6.1846 |
3.4219 |
7.0275 |
5.9103 |
3.4166 |
6.5808 |
7.5031 |
2.1614 |
7.9756 |
7.0389 |
2.1637 |
7.5875 |
8.4205 |
1.0772 |
8.2345 |
8.2217 |
4.3013 |
7.1202 |
5.0403 |
4.3041 |
6.2985 |
7.9482 |
2.4902 |
8.6922 |
7.1421 |
2.4943 |
8.0530 |
9.4239 |
| 9.1070 |
9.1070 |
| H34 |
5.4540 |
5.8384 |
6.1846 |
3.9148 |
6.2517 |
5.9103 |
3.4219 |
7.0275 |
7.5031 |
3.4166 |
6.5808 |
7.0389 |
2.1614 |
7.9756 |
8.4205 |
2.1637 |
7.5875 |
8.2217 |
1.0772 |
8.2345 |
5.0403 |
4.3013 |
7.1202 |
7.9481 |
4.3041 |
6.2985 |
7.1421 |
2.4902 |
8.6922 |
9.4239 |
2.4943 |
8.0530 |
9.1070 |
| 9.1070 |
| H35 |
5.4540 |
5.8384 |
6.2517 |
6.1846 |
3.9148 |
7.0275 |
5.9103 |
3.4219 |
6.5808 |
7.5031 |
3.4166 |
7.9756 |
7.0389 |
2.1614 |
7.5875 |
8.4205 |
2.1637 |
8.2345 |
8.2217 |
1.0772 |
7.1202 |
5.0403 |
4.3013 |
6.2985 |
7.9482 |
4.3041 |
8.6922 |
7.1421 |
2.4902 |
8.0530 |
9.4239 |
2.4943 |
9.1070 |
9.1070 |
|
Maximum atom distance is 9.4239Å
between atoms H31 and H35.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
122.663 |
|
C1 |
C3 |
C9 |
118.549 |
|
C1 |
C4 |
C7 |
122.663 |
|
C1 |
C4 |
C10 |
118.549 |
|
C1 |
C5 |
C8 |
122.663 |
|
C1 |
C5 |
C11 |
118.549 |
|
C3 |
C1 |
C4 |
112.686 |
|
C3 |
C1 |
C5 |
112.686 |
|
C3 |
C6 |
C12 |
120.465 |
|
C3 |
C9 |
C15 |
120.917 |
|
C4 |
C1 |
C5 |
112.686 |
|
C4 |
C7 |
C13 |
120.465 |
|
C4 |
C10 |
C16 |
120.917 |
|
C5 |
C8 |
C14 |
120.465 |
|
C5 |
C11 |
C17 |
120.917 |
|
C6 |
C3 |
C9 |
118.778 |
|
C6 |
C12 |
C18 |
120.436 |
|
C7 |
C4 |
C10 |
118.778 |
|
C7 |
C13 |
C19 |
120.436 |
|
C8 |
C5 |
C11 |
118.778 |
|
C8 |
C14 |
C20 |
120.436 |
|
C9 |
C15 |
C18 |
120.016 |
|
C10 |
C16 |
C19 |
120.016 |
|
C11 |
C17 |
C20 |
120.016 |
|
C12 |
C18 |
C15 |
119.387 |
|
C13 |
C19 |
C16 |
119.387 |
|
C14 |
C20 |
C17 |
119.387 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
C3 |
106.025 |
|
H2 |
C1 |
C4 |
106.025 |
|
H2 |
C1 |
C5 |
106.025 |
|
C3 |
C6 |
H21 |
120.253 |
|
C3 |
C9 |
H24 |
119.525 |
|
C4 |
C7 |
H22 |
120.253 |
|
C4 |
C10 |
H25 |
119.525 |
|
C5 |
C8 |
H23 |
120.253 |
|
C5 |
C11 |
H26 |
119.525 |
|
C6 |
C12 |
H27 |
119.548 |
|
C7 |
C13 |
H28 |
119.548 |
|
C8 |
C14 |
H29 |
119.548 |
|
C9 |
C15 |
H30 |
119.855 |
|
C10 |
C16 |
H31 |
119.855 |
|
C11 |
C17 |
H32 |
119.855 |
|
C12 |
C5 |
H21 |
26.106 |
|
C12 |
C18 |
H33 |
120.326 |
|
C13 |
C7 |
H22 |
119.283 |
|
C13 |
C19 |
H34 |
120.326 |
|
C14 |
C8 |
H23 |
119.283 |
|
C14 |
C20 |
H35 |
120.326 |
|
C15 |
C9 |
H24 |
119.558 |
|
C15 |
C18 |
H33 |
120.286 |
|
C16 |
C10 |
H25 |
119.558 |
|
C16 |
C19 |
H34 |
120.286 |
|
C17 |
C11 |
H26 |
119.558 |
|
C17 |
C20 |
H35 |
120.286 |
|
C18 |
C12 |
H27 |
120.016 |
|
C18 |
C15 |
H30 |
120.129 |
|
C19 |
C13 |
H28 |
120.016 |
|
C19 |
C16 |
H31 |
120.129 |
|
C20 |
C14 |
H29 |
120.016 |
|
C20 |
C17 |
H32 |
120.129 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.