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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
CISD/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 |
0.7483 |
|
0.0000 |
-0.0000 |
0.7483 |
| H2 |
0.0000 |
0.0000 |
1.8352 |
|
0.0000 |
-0.0000 |
1.8352 |
| C3 |
0.0000 |
1.4614 |
0.3288 |
|
-1.1261 |
-0.9314 |
0.3288 |
| C4 |
1.2656 |
-0.7307 |
0.3288 |
|
-0.2436 |
1.4409 |
0.3288 |
| C5 |
-1.2656 |
-0.7307 |
0.3288 |
|
1.3697 |
-0.5095 |
0.3288 |
| C6 |
0.7133 |
1.9290 |
-0.7639 |
|
-1.9411 |
-0.6798 |
-0.7639 |
| C7 |
1.3139 |
-1.5823 |
-0.7639 |
|
0.3818 |
2.0209 |
-0.7639 |
| C8 |
-2.0272 |
-0.3468 |
-0.7639 |
|
1.5593 |
-1.3411 |
-0.7639 |
| C9 |
-0.7692 |
2.3652 |
1.0533 |
|
-1.3323 |
-2.1001 |
1.0533 |
| C10 |
2.4329 |
-0.5165 |
1.0533 |
|
-1.1526 |
2.2039 |
1.0533 |
| C11 |
-1.6637 |
-1.8487 |
1.0533 |
|
2.4849 |
-0.1037 |
1.0533 |
| C12 |
0.6537 |
3.2658 |
-1.1280 |
|
-2.9332 |
-1.5777 |
-1.1280 |
| C13 |
2.5014 |
-2.1991 |
-1.1280 |
|
0.1003 |
3.3291 |
-1.1280 |
| C14 |
-3.1551 |
-1.0667 |
-1.1280 |
|
2.8329 |
-1.7514 |
-1.1280 |
| C15 |
-0.8278 |
3.6983 |
0.6959 |
|
-2.3222 |
-2.9950 |
0.6959 |
| C16 |
3.6167 |
-1.1323 |
0.6959 |
|
-1.4326 |
3.5086 |
0.6959 |
| C17 |
-2.7889 |
-2.5661 |
0.6959 |
|
3.7549 |
-0.5136 |
0.6959 |
| C18 |
-0.1151 |
4.1547 |
-0.4014 |
|
-3.1281 |
-2.7367 |
-0.4014 |
| C19 |
3.6556 |
-1.9776 |
-0.4014 |
|
-0.8060 |
4.0774 |
-0.4014 |
| C20 |
-3.5405 |
-2.1770 |
-0.4014 |
|
3.9341 |
-1.3407 |
-0.4014 |
| H21 |
1.3261 |
1.2537 |
-1.3329 |
|
-1.8113 |
0.2228 |
-1.3329 |
| H22 |
0.4227 |
-1.7753 |
-1.3329 |
|
1.0986 |
1.4572 |
-1.3329 |
| H23 |
-1.7488 |
0.5216 |
-1.3329 |
|
0.7127 |
-1.6801 |
-1.3329 |
| H24 |
-1.3324 |
2.0173 |
1.9033 |
|
-0.7053 |
-2.3125 |
1.9033 |
| H25 |
2.4133 |
0.1453 |
1.9033 |
|
-1.6500 |
1.7670 |
1.9033 |
| H26 |
-1.0808 |
-2.1626 |
1.9033 |
|
2.3553 |
0.5455 |
1.9033 |
| H27 |
1.2157 |
3.6093 |
-1.9793 |
|
-3.5561 |
-1.3636 |
-1.9793 |
| H28 |
2.5179 |
-2.8575 |
-1.9793 |
|
0.5971 |
3.7615 |
-1.9793 |
| H29 |
-3.7336 |
-0.7518 |
-1.9793 |
|
2.9589 |
-2.3979 |
-1.9793 |
| H30 |
-1.4269 |
4.3811 |
1.2734 |
|
-2.4665 |
-3.8918 |
1.2734 |
| H31 |
4.5075 |
-0.9548 |
1.2734 |
|
-2.1371 |
4.0820 |
1.2734 |
| H32 |
-3.0807 |
-3.4262 |
1.2734 |
|
4.6036 |
-0.1902 |
1.2734 |
| H33 |
-0.1569 |
5.1926 |
-0.6820 |
|
-3.9013 |
-3.4304 |
-0.6820 |
| H34 |
4.5754 |
-2.4604 |
-0.6820 |
|
-1.0202 |
5.0939 |
-0.6820 |
| H35 |
-4.4185 |
-2.7322 |
-0.6820 |
|
4.9215 |
-1.6634 |
-0.6820 |
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 |
|
1.0869 |
1.5204 |
1.5204 |
1.5204 |
2.5528 |
2.5528 |
2.5528 |
2.5057 |
2.5057 |
2.5057 |
3.8227 |
3.8227 |
3.8227 |
3.7902 |
3.7902 |
3.7902 |
4.3123 |
4.3123 |
4.3123 |
2.7680 |
2.7680 |
2.7680 |
2.6794 |
2.6794 |
2.6794 |
4.6845 |
4.6845 |
4.6845 |
4.6374 |
4.6374 |
4.6374 |
5.3883 |
5.3883 |
5.3883 |
| H2 |
1.0869 |
| 2.0988 |
2.0988 |
2.0988 |
3.3144 |
3.3144 |
3.3144 |
2.6071 |
2.6071 |
2.6071 |
4.4579 |
4.4579 |
4.4579 |
3.9574 |
3.9574 |
3.9574 |
4.7198 |
4.7198 |
4.7198 |
3.6561 |
3.6561 |
3.6561 |
2.4186 |
2.4186 |
2.4186 |
5.3903 |
5.3903 |
5.3903 |
4.6417 |
4.6417 |
4.6417 |
5.7727 |
5.7727 |
5.7727 |
| C3 |
1.5204 |
2.0988 |
| 2.5312 |
2.5312 |
1.3862 |
3.4906 |
2.9280 |
1.3905 |
3.2180 |
3.7749 |
2.4094 |
4.6667 |
4.2975 |
2.4133 |
4.4657 |
4.9126 |
2.7929 |
5.0718 |
5.1290 |
2.1361 |
3.6628 |
2.5890 |
2.1363 |
3.1678 |
4.0964 |
3.3792 |
5.5063 |
4.9158 |
3.3842 |
5.2008 |
5.8542 |
3.8689 |
6.1104 |
6.1750 |
| C4 |
1.5204 |
2.0988 |
2.5312 |
| 2.5312 |
2.9280 |
1.3862 |
3.4906 |
3.7749 |
1.3905 |
3.2180 |
4.2975 |
2.4094 |
4.6667 |
4.9126 |
2.4133 |
4.4657 |
5.1290 |
2.7929 |
5.0718 |
2.5890 |
2.1361 |
3.6628 |
4.0964 |
2.1363 |
3.1678 |
4.9158 |
3.3792 |
5.5063 |
5.8542 |
3.3842 |
5.2008 |
6.1750 |
3.8689 |
6.1104 |
| C5 |
1.5204 |
2.0988 |
2.5312 |
2.5312 |
| 3.4906 |
2.9280 |
1.3862 |
3.2180 |
3.7748 |
1.3905 |
4.6667 |
4.2975 |
2.4094 |
4.4657 |
4.9126 |
2.4133 |
5.0718 |
5.1290 |
2.7929 |
3.6628 |
2.5890 |
2.1361 |
3.1678 |
4.0964 |
2.1363 |
5.5063 |
4.9158 |
3.3792 |
5.2008 |
5.8542 |
3.3842 |
6.1104 |
6.1750 |
3.8689 |
| C6 |
2.5528 |
3.3144 |
1.3862 |
2.9280 |
3.4906 |
| 3.5623 |
3.5623 |
2.3854 |
3.4985 |
4.8191 |
1.3867 |
4.5134 |
4.9063 |
2.7634 |
4.4646 |
5.8824 |
2.4023 |
4.9041 |
5.9233 |
1.0749 |
3.7591 |
2.8925 |
3.3626 |
3.6312 |
5.2033 |
2.1338 |
5.2578 |
5.3328 |
3.8397 |
5.1830 |
6.8719 |
3.3786 |
5.8472 |
6.9332 |
| C7 |
2.5528 |
3.3144 |
3.4906 |
1.3862 |
2.9280 |
3.5623 |
| 3.5623 |
4.8191 |
2.3854 |
3.4985 |
4.9063 |
1.3867 |
4.5134 |
5.8824 |
2.7634 |
4.4646 |
5.9233 |
2.4023 |
4.9041 |
2.8925 |
1.0749 |
3.7591 |
5.2033 |
3.3626 |
3.6312 |
5.3328 |
2.1338 |
5.2578 |
6.8719 |
3.8397 |
5.1830 |
6.9332 |
3.3786 |
5.8472 |
| C8 |
2.5528 |
3.3144 |
2.9280 |
3.4906 |
1.3862 |
3.5623 |
3.5623 |
| 3.4985 |
4.8191 |
2.3854 |
4.5134 |
4.9063 |
1.3867 |
4.4646 |
5.8824 |
2.7634 |
4.9041 |
5.9233 |
2.4023 |
3.7591 |
2.8925 |
1.0749 |
3.6312 |
5.2033 |
3.3626 |
5.2578 |
5.3328 |
2.1338 |
5.1830 |
6.8719 |
3.8397 |
5.8472 |
6.9332 |
3.3786 |
| C9 |
2.5057 |
2.6071 |
1.3905 |
3.7749 |
3.2180 |
2.3854 |
4.8191 |
3.4985 |
| 4.3078 |
4.3078 |
2.7557 |
6.0238 |
4.7147 |
1.3815 |
5.6210 |
5.3408 |
2.3971 |
6.3683 |
5.5162 |
3.3644 |
4.9253 |
3.1705 |
1.0774 |
3.9722 |
4.6174 |
3.8320 |
6.8759 |
5.2631 |
2.1319 |
6.2382 |
6.2395 |
3.3735 |
7.4069 |
6.5048 |
| C10 |
2.5057 |
2.6071 |
3.2180 |
1.3905 |
3.7748 |
3.4985 |
2.3854 |
4.8191 |
4.3078 |
| 4.3078 |
4.7147 |
2.7557 |
6.0238 |
5.3408 |
1.3815 |
5.6210 |
5.5162 |
2.3971 |
6.3683 |
3.1705 |
3.3644 |
4.9253 |
4.6174 |
1.0774 |
3.9722 |
5.2631 |
3.8320 |
6.8759 |
6.2395 |
2.1319 |
6.2382 |
6.5048 |
3.3735 |
7.4069 |
| C11 |
2.5057 |
2.6071 |
3.7749 |
3.2180 |
1.3905 |
4.8191 |
3.4985 |
2.3854 |
4.3078 |
4.3078 |
| 6.0238 |
4.7147 |
2.7557 |
5.6210 |
5.3408 |
1.3815 |
6.3683 |
5.5162 |
2.3971 |
4.9253 |
3.1705 |
3.3644 |
3.9722 |
4.6174 |
1.0774 |
6.8759 |
5.2631 |
3.8320 |
6.2382 |
6.2395 |
2.1319 |
7.4069 |
6.5048 |
3.3735 |
| C12 |
3.8227 |
4.4579 |
2.4094 |
4.2975 |
4.6667 |
1.3867 |
4.9063 |
4.5134 |
2.7557 |
4.7147 |
6.0238 |
| 5.7687 |
5.7687 |
2.3893 |
5.6079 |
7.0135 |
1.3818 |
6.0854 |
6.9097 |
2.1313 |
5.0506 |
3.6531 |
3.8330 |
4.6928 |
6.4548 |
1.0763 |
6.4571 |
6.0095 |
3.3674 |
6.1993 |
8.0309 |
2.1375 |
6.9547 |
7.8678 |
| C13 |
3.8227 |
4.4579 |
4.6667 |
2.4094 |
4.2975 |
4.5134 |
1.3867 |
4.9063 |
6.0238 |
2.7557 |
4.7147 |
5.7687 |
| 5.7687 |
7.0135 |
2.3893 |
5.6079 |
6.9097 |
1.3818 |
6.0854 |
3.6531 |
2.1313 |
5.0506 |
6.4548 |
3.8330 |
4.6928 |
6.0095 |
1.0763 |
6.4571 |
8.0309 |
3.3674 |
6.1993 |
7.8678 |
2.1375 |
6.9547 |
| C14 |
3.8227 |
4.4579 |
4.2975 |
4.6667 |
2.4094 |
4.9063 |
4.5134 |
1.3867 |
4.7147 |
6.0238 |
2.7557 |
5.7687 |
5.7687 |
| 5.6079 |
7.0135 |
2.3893 |
6.0854 |
6.9097 |
1.3818 |
5.0506 |
3.6531 |
2.1313 |
4.6928 |
6.4548 |
3.8330 |
6.4571 |
6.0095 |
1.0763 |
6.1993 |
8.0309 |
3.3674 |
6.9547 |
7.8678 |
2.1375 |
| C15 |
3.7902 |
3.9574 |
2.4133 |
4.9126 |
4.4657 |
2.7634 |
5.8824 |
4.4646 |
1.3815 |
5.3408 |
5.6210 |
2.3893 |
7.0135 |
5.6079 |
| 6.5642 |
6.5642 |
1.3857 |
7.3158 |
6.5637 |
3.8382 |
5.9700 |
3.8802 |
2.1303 |
4.9585 |
5.9893 |
3.3676 |
7.8313 |
5.9501 |
1.0763 |
7.1029 |
7.4945 |
2.1405 |
8.3081 |
7.4929 |
| C16 |
3.7902 |
3.9574 |
4.4657 |
2.4133 |
4.9126 |
4.4646 |
2.7634 |
5.8824 |
5.6210 |
1.3815 |
5.3408 |
5.6079 |
2.3893 |
7.0135 |
6.5642 |
| 6.5642 |
6.5637 |
1.3857 |
7.3158 |
3.8802 |
3.8382 |
5.9700 |
5.9893 |
2.1303 |
4.9585 |
5.9501 |
3.3676 |
7.8313 |
7.4945 |
1.0763 |
7.1029 |
7.4929 |
2.1405 |
8.3081 |
| C17 |
3.7902 |
3.9574 |
4.9126 |
4.4657 |
2.4133 |
5.8824 |
4.4646 |
2.7634 |
5.3408 |
5.6210 |
1.3815 |
7.0135 |
5.6079 |
2.3893 |
6.5642 |
6.5642 |
| 7.3158 |
6.5637 |
1.3857 |
5.9700 |
3.8802 |
3.8382 |
4.9585 |
5.9893 |
2.1303 |
7.8313 |
5.9501 |
3.3676 |
7.1029 |
7.4945 |
1.0763 |
8.3081 |
7.4929 |
2.1405 |
| C18 |
4.3123 |
4.7198 |
2.7929 |
5.1290 |
5.0718 |
2.4023 |
5.9233 |
4.9041 |
2.3971 |
5.5162 |
6.3683 |
1.3818 |
6.9097 |
6.0854 |
1.3857 |
6.5637 |
7.3158 |
| 7.1989 |
7.1989 |
3.3705 |
6.0268 |
4.0909 |
3.3707 |
5.2707 |
6.7935 |
2.1350 |
7.6546 |
6.2973 |
2.1393 |
7.0909 |
8.3108 |
1.0760 |
8.1142 |
8.1257 |
| C19 |
4.3123 |
4.7198 |
5.0718 |
2.7929 |
5.1290 |
4.9041 |
2.4023 |
5.9233 |
6.3683 |
2.3971 |
5.5162 |
6.0854 |
1.3818 |
6.9097 |
7.3158 |
1.3857 |
6.5637 |
7.1989 |
| 7.1989 |
4.0909 |
3.3705 |
6.0268 |
6.7935 |
3.3707 |
5.2707 |
6.2973 |
2.1350 |
7.6546 |
8.3108 |
2.1393 |
7.0909 |
8.1257 |
1.0760 |
8.1142 |
| C20 |
4.3123 |
4.7198 |
5.1290 |
5.0718 |
2.7929 |
5.9233 |
4.9041 |
2.4023 |
5.5162 |
6.3683 |
2.3971 |
6.9097 |
6.0854 |
1.3818 |
6.5637 |
7.3158 |
1.3857 |
7.1989 |
7.1989 |
| 6.0268 |
4.0909 |
3.3705 |
5.2707 |
6.7935 |
3.3707 |
7.6546 |
6.2973 |
2.1350 |
7.0909 |
8.3108 |
2.1393 |
8.1142 |
8.1257 |
1.0760 |
| H21 |
2.7680 |
3.6561 |
2.1361 |
2.5890 |
3.6628 |
1.0749 |
2.8925 |
3.7591 |
3.3644 |
3.1705 |
4.9253 |
2.1313 |
3.6531 |
5.0506 |
3.8382 |
3.8802 |
5.9700 |
3.3705 |
4.0909 |
6.0268 |
| 3.1609 |
3.1609 |
4.2572 |
3.5894 |
5.2856 |
2.4451 |
4.3290 |
5.4810 |
4.9144 |
4.6681 |
6.9365 |
4.2589 |
4.9776 |
7.0223 |
| H22 |
2.7680 |
3.6561 |
3.6628 |
2.1361 |
2.5890 |
3.7591 |
1.0749 |
2.8925 |
4.9253 |
3.3644 |
3.1705 |
5.0506 |
2.1313 |
3.6531 |
5.9700 |
3.8382 |
3.8802 |
6.0268 |
3.3705 |
4.0909 |
3.1609 |
| 3.1609 |
5.2856 |
4.2572 |
3.5894 |
5.4810 |
2.4451 |
4.3290 |
6.9365 |
4.9144 |
4.6681 |
7.0223 |
4.2589 |
4.9776 |
| H23 |
2.7680 |
3.6561 |
2.5890 |
3.6628 |
2.1361 |
2.8925 |
3.7591 |
1.0749 |
3.1705 |
4.9253 |
3.3644 |
3.6531 |
5.0506 |
2.1313 |
3.8802 |
5.9700 |
3.8382 |
4.0909 |
6.0268 |
3.3705 |
3.1609 |
3.1609 |
| 3.5894 |
5.2856 |
4.2572 |
4.3290 |
5.4810 |
2.4451 |
4.6681 |
6.9365 |
4.9144 |
4.9776 |
7.0223 |
4.2589 |
| H24 |
2.6794 |
2.4186 |
2.1363 |
4.0964 |
3.1678 |
3.3626 |
5.2033 |
3.6312 |
1.0774 |
4.6174 |
3.9722 |
3.8330 |
6.4548 |
4.6928 |
2.1303 |
5.9893 |
4.9585 |
3.3707 |
6.7935 |
5.2707 |
4.2572 |
5.2856 |
3.5894 |
| 4.1875 |
4.1875 |
4.9094 |
7.3255 |
5.3393 |
2.4481 |
6.5830 |
5.7520 |
4.2601 |
7.8509 |
6.2262 |
| H25 |
2.6794 |
2.4186 |
3.1678 |
2.1363 |
4.0964 |
3.6312 |
3.3626 |
5.2033 |
3.9722 |
1.0774 |
4.6174 |
4.6928 |
3.8330 |
6.4548 |
4.9585 |
2.1303 |
5.9893 |
5.2707 |
3.3707 |
6.7935 |
3.5894 |
4.2572 |
5.2856 |
4.1875 |
| 4.1875 |
5.3393 |
4.9094 |
7.3255 |
5.7520 |
2.4481 |
6.5830 |
6.2262 |
4.2601 |
7.8509 |
| H26 |
2.6794 |
2.4186 |
4.0964 |
3.1678 |
2.1363 |
5.2033 |
3.6312 |
3.3626 |
4.6174 |
3.9722 |
1.0774 |
6.4548 |
4.6928 |
3.8330 |
5.9893 |
4.9585 |
2.1303 |
6.7935 |
5.2707 |
3.3707 |
5.2856 |
3.5894 |
4.2572 |
4.1875 |
4.1875 |
| 7.3255 |
5.3393 |
4.9094 |
6.5830 |
5.7520 |
2.4481 |
7.8509 |
6.2262 |
4.2601 |
| H27 |
4.6845 |
5.3903 |
3.3792 |
4.9158 |
5.5063 |
2.1338 |
5.3328 |
5.2578 |
3.8320 |
5.2631 |
6.8759 |
1.0763 |
6.0095 |
6.4571 |
3.3676 |
5.9501 |
7.8313 |
2.1350 |
6.2973 |
7.6546 |
2.4451 |
5.4810 |
4.3290 |
4.9094 |
5.3393 |
7.3255 |
| 6.5966 |
6.5966 |
4.2613 |
6.4998 |
8.8621 |
2.4645 |
7.0578 |
8.5815 |
| H28 |
4.6845 |
5.3903 |
5.5063 |
3.3792 |
4.9158 |
5.2578 |
2.1338 |
5.3328 |
6.8759 |
3.8320 |
5.2631 |
6.4571 |
1.0763 |
6.0095 |
7.8313 |
3.3676 |
5.9501 |
7.6546 |
2.1350 |
6.2973 |
4.3290 |
2.4451 |
5.4810 |
7.3255 |
4.9094 |
5.3393 |
6.5966 |
| 6.5966 |
8.8621 |
4.2613 |
6.4998 |
8.5815 |
2.4645 |
7.0578 |
| H29 |
4.6845 |
5.3903 |
4.9158 |
5.5063 |
3.3792 |
5.3328 |
5.2578 |
2.1338 |
5.2631 |
6.8759 |
3.8320 |
6.0095 |
6.4571 |
1.0763 |
5.9501 |
7.8313 |
3.3676 |
6.2973 |
7.6546 |
2.1350 |
5.4810 |
4.3290 |
2.4451 |
5.3393 |
7.3255 |
4.9094 |
6.5966 |
6.5966 |
| 6.4998 |
8.8621 |
4.2613 |
7.0578 |
8.5815 |
2.4645 |
| H30 |
4.6374 |
4.6417 |
3.3842 |
5.8542 |
5.2008 |
3.8397 |
6.8719 |
5.1830 |
2.1319 |
6.2395 |
6.2382 |
3.3674 |
8.0309 |
6.1993 |
1.0763 |
7.4945 |
7.1029 |
2.1393 |
8.3108 |
7.0909 |
4.9144 |
6.9365 |
4.6681 |
2.4481 |
5.7520 |
6.5830 |
4.2613 |
8.8621 |
6.4998 |
| 7.9805 |
7.9805 |
2.4688 |
9.3090 |
7.9606 |
| H31 |
4.6374 |
4.6417 |
5.2008 |
3.3842 |
5.8542 |
5.1830 |
3.8397 |
6.8719 |
6.2382 |
2.1319 |
6.2395 |
6.1993 |
3.3674 |
8.0309 |
7.1029 |
1.0763 |
7.4945 |
7.0909 |
2.1393 |
8.3108 |
4.6681 |
4.9144 |
6.9365 |
6.5830 |
2.4481 |
5.7520 |
6.4998 |
4.2613 |
8.8621 |
7.9805 |
| 7.9805 |
7.9606 |
2.4688 |
9.3090 |
| H32 |
4.6374 |
4.6417 |
5.8542 |
5.2008 |
3.3842 |
6.8719 |
5.1830 |
3.8397 |
6.2395 |
6.2382 |
2.1319 |
8.0309 |
6.1993 |
3.3674 |
7.4945 |
7.1029 |
1.0763 |
8.3108 |
7.0909 |
2.1393 |
6.9365 |
4.6681 |
4.9144 |
5.7520 |
6.5830 |
2.4481 |
8.8621 |
6.4998 |
4.2613 |
7.9805 |
7.9805 |
| 9.3090 |
7.9606 |
2.4688 |
| H33 |
5.3883 |
5.7727 |
3.8689 |
6.1750 |
6.1104 |
3.3786 |
6.9332 |
5.8472 |
3.3735 |
6.5048 |
7.4069 |
2.1375 |
7.8678 |
6.9547 |
2.1405 |
7.4929 |
8.3081 |
1.0760 |
8.1257 |
8.1142 |
4.2589 |
7.0223 |
4.9776 |
4.2601 |
6.2262 |
7.8509 |
2.4645 |
8.5815 |
7.0578 |
2.4688 |
7.9606 |
9.3090 |
| 8.9980 |
8.9980 |
| H34 |
5.3883 |
5.7727 |
6.1104 |
3.8689 |
6.1750 |
5.8472 |
3.3786 |
6.9332 |
7.4069 |
3.3735 |
6.5048 |
6.9547 |
2.1375 |
7.8678 |
8.3081 |
2.1405 |
7.4929 |
8.1142 |
1.0760 |
8.1257 |
4.9776 |
4.2589 |
7.0223 |
7.8509 |
4.2601 |
6.2262 |
7.0578 |
2.4645 |
8.5815 |
9.3090 |
2.4688 |
7.9606 |
8.9980 |
| 8.9980 |
| H35 |
5.3883 |
5.7727 |
6.1750 |
6.1104 |
3.8689 |
6.9332 |
5.8472 |
3.3786 |
6.5048 |
7.4069 |
3.3735 |
7.8678 |
6.9547 |
2.1375 |
7.4929 |
8.3081 |
2.1405 |
8.1257 |
8.1142 |
1.0760 |
7.0223 |
4.9776 |
4.2589 |
6.2262 |
7.8509 |
4.2601 |
8.5815 |
7.0578 |
2.4645 |
7.9606 |
9.3090 |
2.4688 |
8.9980 |
8.9980 |
|
Maximum atom distance is 9.3090Å
between atoms H32 and H33.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
122.804 |
|
C1 |
C3 |
C9 |
118.750 |
|
C1 |
C4 |
C7 |
122.804 |
|
C1 |
C4 |
C10 |
118.750 |
|
C1 |
C5 |
C8 |
122.804 |
|
C1 |
C5 |
C11 |
118.750 |
|
C3 |
C1 |
C4 |
112.694 |
|
C3 |
C1 |
C5 |
112.694 |
|
C3 |
C6 |
C12 |
120.668 |
|
C3 |
C9 |
C15 |
121.061 |
|
C4 |
C1 |
C5 |
112.694 |
|
C4 |
C7 |
C13 |
120.668 |
|
C4 |
C10 |
C16 |
121.061 |
|
C5 |
C8 |
C14 |
120.668 |
|
C5 |
C11 |
C17 |
121.061 |
|
C6 |
C3 |
C9 |
118.432 |
|
C6 |
C12 |
C18 |
120.395 |
|
C7 |
C4 |
C10 |
118.432 |
|
C7 |
C13 |
C19 |
120.395 |
|
C8 |
C5 |
C11 |
118.432 |
|
C8 |
C14 |
C20 |
120.395 |
|
C9 |
C15 |
C18 |
120.054 |
|
C10 |
C16 |
C19 |
120.054 |
|
C11 |
C17 |
C20 |
120.054 |
|
C12 |
C18 |
C15 |
119.388 |
|
C13 |
C19 |
C16 |
119.389 |
|
C14 |
C20 |
C17 |
119.388 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
C3 |
106.017 |
|
H2 |
C1 |
C4 |
106.017 |
|
H2 |
C1 |
C5 |
106.017 |
|
C3 |
C6 |
H21 |
119.916 |
|
C3 |
C9 |
H24 |
119.369 |
|
C4 |
C7 |
H22 |
119.916 |
|
C4 |
C10 |
H25 |
119.369 |
|
C5 |
C8 |
H23 |
119.916 |
|
C5 |
C11 |
H26 |
119.369 |
|
C6 |
C12 |
H27 |
119.531 |
|
C7 |
C13 |
H28 |
119.531 |
|
C8 |
C14 |
H29 |
119.531 |
|
C9 |
C15 |
H30 |
119.802 |
|
C10 |
C16 |
H31 |
119.802 |
|
C11 |
C17 |
H32 |
119.802 |
|
C12 |
C5 |
H21 |
26.285 |
|
C12 |
C18 |
H33 |
120.332 |
|
C13 |
C7 |
H22 |
119.414 |
|
C13 |
C19 |
H34 |
120.332 |
|
C14 |
C8 |
H23 |
119.414 |
|
C14 |
C20 |
H35 |
120.332 |
|
C15 |
C9 |
H24 |
119.569 |
|
C15 |
C18 |
H33 |
120.279 |
|
C16 |
C10 |
H25 |
119.569 |
|
C16 |
C19 |
H34 |
120.279 |
|
C17 |
C11 |
H26 |
119.569 |
|
C17 |
C20 |
H35 |
120.279 |
|
C18 |
C12 |
H27 |
120.073 |
|
C18 |
C15 |
H30 |
120.144 |
|
C19 |
C13 |
H28 |
120.073 |
|
C19 |
C16 |
H31 |
120.144 |
|
C20 |
C14 |
H29 |
120.073 |
|
C20 |
C17 |
H32 |
120.144 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.