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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
B3PW91/cc-pVDZ
Point group is C3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7409 |
|
-0.0000 |
0.0000 |
0.7409 |
| H2 |
0.0000 |
0.0000 |
1.8444 |
|
-0.0000 |
0.0000 |
1.8444 |
| C3 |
0.0000 |
1.4683 |
0.3252 |
|
0.0243 |
1.4681 |
0.3252 |
| C4 |
1.2716 |
-0.7341 |
0.3252 |
|
-1.2836 |
-0.7130 |
0.3252 |
| C5 |
-1.2716 |
-0.7341 |
0.3252 |
|
1.2592 |
-0.7551 |
0.3252 |
| C6 |
0.7101 |
1.9410 |
-0.7842 |
|
-0.6779 |
1.9525 |
-0.7842 |
| C7 |
1.3259 |
-1.5855 |
-0.7842 |
|
-1.3520 |
-1.5633 |
-0.7842 |
| C8 |
-2.0360 |
-0.3555 |
-0.7842 |
|
2.0299 |
-0.3892 |
-0.7842 |
| C9 |
-0.7595 |
2.3831 |
1.0693 |
|
0.7988 |
2.3702 |
1.0693 |
| C10 |
2.4435 |
-0.5338 |
1.0693 |
|
-2.4520 |
-0.4933 |
1.0693 |
| C11 |
-1.6841 |
-1.8493 |
1.0693 |
|
1.6532 |
-1.8769 |
1.0693 |
| C12 |
0.6566 |
3.2902 |
-1.1438 |
|
-0.6020 |
3.3006 |
-1.1438 |
| C13 |
2.5211 |
-2.2137 |
-1.1438 |
|
-2.5575 |
-2.1716 |
-1.1438 |
| C14 |
-3.1777 |
-1.0765 |
-1.1438 |
|
3.1594 |
-1.1290 |
-1.1438 |
| C15 |
-0.8121 |
3.7296 |
0.7153 |
|
0.8738 |
3.7157 |
0.7153 |
| C16 |
3.6360 |
-1.1615 |
0.7153 |
|
-3.6547 |
-1.1011 |
0.7153 |
| C17 |
-2.8239 |
-2.5681 |
0.7153 |
|
2.7810 |
-2.6145 |
0.7153 |
| C18 |
-0.1033 |
4.1893 |
-0.3969 |
|
0.1727 |
4.1870 |
-0.3969 |
| C19 |
3.6797 |
-2.0052 |
-0.3969 |
|
-3.7124 |
-1.9439 |
-0.3969 |
| C20 |
-3.5764 |
-2.1841 |
-0.3969 |
|
3.5397 |
-2.2431 |
-0.3969 |
| H21 |
1.3200 |
1.2495 |
-1.3692 |
|
-1.2991 |
1.2712 |
-1.3692 |
| H22 |
0.4221 |
-1.7679 |
-1.3692 |
|
-0.4513 |
-1.7607 |
-1.3692 |
| H23 |
-1.7421 |
0.5184 |
-1.3692 |
|
1.7504 |
0.4895 |
-1.3692 |
| H24 |
-1.3213 |
2.0306 |
1.9389 |
|
1.3548 |
2.0084 |
1.9389 |
| H25 |
2.4192 |
0.1290 |
1.9389 |
|
-2.4167 |
0.1691 |
1.9389 |
| H26 |
-1.0979 |
-2.1596 |
1.9389 |
|
1.0620 |
-2.1775 |
1.9389 |
| H27 |
1.2196 |
3.6390 |
-2.0129 |
|
-1.1592 |
3.6587 |
-2.0129 |
| H28 |
2.5417 |
-2.8757 |
-2.0129 |
|
-2.5890 |
-2.8332 |
-2.0129 |
| H29 |
-3.7613 |
-0.7633 |
-2.0129 |
|
3.7481 |
-0.8255 |
-2.0129 |
| H30 |
-1.4069 |
4.4251 |
1.3125 |
|
1.4800 |
4.4011 |
1.3125 |
| H31 |
4.5356 |
-0.9942 |
1.3125 |
|
-4.5515 |
-0.9189 |
1.3125 |
| H32 |
-3.1288 |
-3.4309 |
1.3125 |
|
3.0715 |
-3.4823 |
1.3125 |
| H33 |
-0.1402 |
5.2448 |
-0.6757 |
|
0.2270 |
5.2418 |
-0.6757 |
| H34 |
4.6122 |
-2.5010 |
-0.6757 |
|
-4.6530 |
-2.4243 |
-0.6757 |
| H35 |
-4.4721 |
-2.7438 |
-0.6757 |
|
4.4260 |
-2.8175 |
-0.6757 |
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 |
|
1.1035 |
1.5260 |
1.5260 |
1.5260 |
2.5686 |
2.5686 |
2.5686 |
2.5226 |
2.5226 |
2.5226 |
3.8482 |
3.8482 |
3.8482 |
3.8171 |
3.8171 |
3.8171 |
4.3423 |
4.3423 |
4.3423 |
2.7850 |
2.7850 |
2.7850 |
2.7027 |
2.7027 |
2.7027 |
4.7237 |
4.7237 |
4.7237 |
4.6784 |
4.6784 |
4.6784 |
5.4346 |
5.4346 |
5.4346 |
| H2 |
1.1035 |
| 2.1128 |
2.1128 |
2.1128 |
3.3438 |
3.3438 |
3.3438 |
2.6185 |
2.6185 |
2.6185 |
4.4929 |
4.4929 |
4.4929 |
3.9805 |
3.9805 |
3.9805 |
4.7523 |
4.7523 |
4.7523 |
3.6920 |
3.6920 |
3.6920 |
2.4245 |
2.4245 |
2.4245 |
5.4414 |
5.4414 |
5.4414 |
4.6737 |
4.6737 |
4.6737 |
5.8206 |
5.8206 |
5.8206 |
| C3 |
1.5260 |
2.1128 |
| 2.5431 |
2.5431 |
1.3995 |
3.5092 |
2.9500 |
1.4026 |
3.2455 |
3.7942 |
2.4307 |
4.6980 |
4.3280 |
2.4342 |
4.5043 |
4.9416 |
2.8171 |
5.1114 |
5.1625 |
2.1590 |
3.6773 |
2.6093 |
2.1601 |
3.2016 |
4.1196 |
3.4156 |
5.5495 |
4.9592 |
3.4200 |
5.2546 |
5.8963 |
3.9095 |
6.1669 |
6.2244 |
| C4 |
1.5260 |
2.1128 |
2.5431 |
| 2.5431 |
2.9500 |
1.3995 |
3.5092 |
3.7942 |
1.4026 |
3.2455 |
4.3280 |
2.4307 |
4.6980 |
4.9416 |
2.4342 |
4.5043 |
5.1625 |
2.8171 |
5.1114 |
2.6093 |
2.1590 |
3.6773 |
4.1196 |
2.1601 |
3.2016 |
4.9592 |
3.4156 |
5.5495 |
5.8963 |
3.4200 |
5.2546 |
6.2244 |
3.9095 |
6.1669 |
| C5 |
1.5260 |
2.1128 |
2.5431 |
2.5431 |
| 3.5092 |
2.9500 |
1.3995 |
3.2455 |
3.7942 |
1.4026 |
4.6980 |
4.3280 |
2.4307 |
4.5043 |
4.9416 |
2.4342 |
5.1114 |
5.1625 |
2.8171 |
3.6773 |
2.6093 |
2.1590 |
3.2016 |
4.1196 |
2.1601 |
5.5495 |
4.9592 |
3.4156 |
5.2546 |
5.8963 |
3.4200 |
6.1669 |
6.2244 |
3.9095 |
| C6 |
2.5686 |
3.3438 |
1.3995 |
2.9500 |
3.5092 |
| 3.5799 |
3.5799 |
2.4064 |
3.5448 |
4.8512 |
1.3973 |
4.5465 |
4.9346 |
2.7865 |
4.5205 |
5.9220 |
2.4221 |
4.9539 |
5.9616 |
1.0920 |
3.7658 |
2.8947 |
3.3985 |
3.6905 |
5.2440 |
2.1570 |
5.2977 |
5.3681 |
3.8792 |
5.2580 |
6.9275 |
3.4132 |
5.9136 |
6.9867 |
| C7 |
2.5686 |
3.3438 |
3.5092 |
1.3995 |
2.9500 |
3.5799 |
| 3.5799 |
4.8512 |
2.4064 |
3.5448 |
4.9346 |
1.3973 |
4.5465 |
5.9220 |
2.7865 |
4.5205 |
5.9616 |
2.4221 |
4.9539 |
2.8947 |
1.0920 |
3.7658 |
5.2440 |
3.3985 |
3.6905 |
5.3681 |
2.1570 |
5.2977 |
6.9275 |
3.8792 |
5.2580 |
6.9867 |
3.4132 |
5.9136 |
| C8 |
2.5686 |
3.3438 |
2.9500 |
3.5092 |
1.3995 |
3.5799 |
3.5799 |
| 3.5448 |
4.8512 |
2.4064 |
4.5465 |
4.9346 |
1.3973 |
4.5205 |
5.9220 |
2.7865 |
4.9539 |
5.9616 |
2.4221 |
3.7658 |
2.8947 |
1.0920 |
3.6905 |
5.2440 |
3.3985 |
5.2977 |
5.3681 |
2.1570 |
5.2580 |
6.9275 |
3.8792 |
5.9136 |
6.9867 |
3.4132 |
| C9 |
2.5226 |
2.6185 |
1.4026 |
3.7942 |
3.2455 |
2.4064 |
4.8512 |
3.5448 |
| 4.3322 |
4.3322 |
2.7796 |
6.0655 |
4.7660 |
1.3933 |
5.6577 |
5.3760 |
2.4171 |
6.4119 |
5.5627 |
3.3994 |
4.9572 |
3.2232 |
1.0937 |
3.9926 |
4.6375 |
3.8722 |
6.9320 |
5.3302 |
2.1559 |
6.2851 |
6.2829 |
3.4086 |
7.4669 |
6.5661 |
| C10 |
2.5226 |
2.6185 |
3.2455 |
1.4026 |
3.7942 |
3.5448 |
2.4064 |
4.8512 |
4.3322 |
| 4.3322 |
4.7660 |
2.7796 |
6.0655 |
5.3760 |
1.3933 |
5.6577 |
5.5627 |
2.4171 |
6.4119 |
3.2232 |
3.3994 |
4.9572 |
4.6375 |
1.0937 |
3.9926 |
5.3302 |
3.8722 |
6.9320 |
6.2829 |
2.1559 |
6.2851 |
6.5661 |
3.4086 |
7.4669 |
| C11 |
2.5226 |
2.6185 |
3.7942 |
3.2455 |
1.4026 |
4.8512 |
3.5448 |
2.4064 |
4.3322 |
4.3322 |
| 6.0655 |
4.7660 |
2.7796 |
5.6577 |
5.3760 |
1.3933 |
6.4119 |
5.5627 |
2.4171 |
4.9572 |
3.2232 |
3.3994 |
3.9926 |
4.6375 |
1.0937 |
6.9320 |
5.3302 |
3.8722 |
6.2851 |
6.2829 |
2.1559 |
7.4669 |
6.5661 |
3.4086 |
| C12 |
3.8482 |
4.4929 |
2.4307 |
4.3280 |
4.6980 |
1.3973 |
4.9346 |
4.5465 |
2.7796 |
4.7660 |
6.0655 |
| 5.8112 |
5.8112 |
2.4097 |
5.6702 |
7.0633 |
1.3942 |
6.1431 |
6.9602 |
2.1577 |
5.0686 |
3.6725 |
3.8732 |
4.7543 |
6.5024 |
1.0927 |
6.5060 |
6.0584 |
3.4028 |
6.2798 |
8.0954 |
2.1620 |
7.0289 |
7.9329 |
| C13 |
3.8482 |
4.4929 |
4.6980 |
2.4307 |
4.3280 |
4.5465 |
1.3973 |
4.9346 |
6.0655 |
2.7796 |
4.7660 |
5.8112 |
| 5.8112 |
7.0633 |
2.4097 |
5.6702 |
6.9602 |
1.3942 |
6.1431 |
3.6725 |
2.1577 |
5.0686 |
6.5024 |
3.8732 |
4.7543 |
6.0584 |
1.0927 |
6.5060 |
8.0954 |
3.4028 |
6.2798 |
7.9329 |
2.1620 |
7.0289 |
| C14 |
3.8482 |
4.4929 |
4.3280 |
4.6980 |
2.4307 |
4.9346 |
4.5465 |
1.3973 |
4.7660 |
6.0655 |
2.7796 |
5.8112 |
5.8112 |
| 5.6702 |
7.0633 |
2.4097 |
6.1431 |
6.9602 |
1.3942 |
5.0686 |
3.6725 |
2.1577 |
4.7543 |
6.5024 |
3.8732 |
6.5060 |
6.0584 |
1.0927 |
6.2798 |
8.0954 |
3.4028 |
7.0289 |
7.9329 |
2.1620 |
| C15 |
3.8171 |
3.9805 |
2.4342 |
4.9416 |
4.5043 |
2.7865 |
5.9220 |
4.5205 |
1.3933 |
5.3760 |
5.6577 |
2.4097 |
7.0633 |
5.6702 |
| 6.6113 |
6.6113 |
1.3967 |
7.3689 |
6.6220 |
3.8785 |
6.0076 |
3.9398 |
2.1548 |
4.9903 |
6.0218 |
3.4028 |
7.8944 |
6.0272 |
1.0927 |
7.1602 |
7.5496 |
2.1639 |
8.3773 |
7.5655 |
| C16 |
3.8171 |
3.9805 |
4.5043 |
2.4342 |
4.9416 |
4.5205 |
2.7865 |
5.9220 |
5.6577 |
1.3933 |
5.3760 |
5.6702 |
2.4097 |
7.0633 |
6.6113 |
| 6.6113 |
6.6220 |
1.3967 |
7.3689 |
3.9398 |
3.8785 |
6.0076 |
6.0218 |
2.1548 |
4.9903 |
6.0272 |
3.4028 |
7.8944 |
7.5496 |
1.0927 |
7.1602 |
7.5654 |
2.1639 |
8.3773 |
| C17 |
3.8171 |
3.9805 |
4.9416 |
4.5043 |
2.4342 |
5.9220 |
4.5205 |
2.7865 |
5.3760 |
5.6577 |
1.3933 |
7.0633 |
5.6702 |
2.4097 |
6.6113 |
6.6113 |
| 7.3689 |
6.6220 |
1.3967 |
6.0076 |
3.9398 |
3.8785 |
4.9903 |
6.0218 |
2.1548 |
7.8944 |
6.0272 |
3.4028 |
7.1602 |
7.5496 |
1.0927 |
8.3773 |
7.5655 |
2.1639 |
| C18 |
4.3423 |
4.7523 |
2.8171 |
5.1625 |
5.1114 |
2.4221 |
5.9616 |
4.9539 |
2.4171 |
5.5627 |
6.4119 |
1.3942 |
6.9602 |
6.1431 |
1.3967 |
6.6220 |
7.3689 |
| 7.2583 |
7.2583 |
3.4079 |
6.0589 |
4.1360 |
3.4058 |
5.3202 |
6.8376 |
2.1597 |
7.7151 |
6.3656 |
2.1626 |
7.1631 |
8.3751 |
1.0924 |
8.1899 |
8.1995 |
| C19 |
4.3423 |
4.7523 |
5.1114 |
2.8171 |
5.1625 |
4.9539 |
2.4221 |
5.9616 |
6.4119 |
2.4171 |
5.5627 |
6.1431 |
1.3942 |
6.9602 |
7.3689 |
1.3967 |
6.6220 |
7.2583 |
| 7.2583 |
4.1360 |
3.4079 |
6.0589 |
6.8376 |
3.4058 |
5.3202 |
6.3656 |
2.1597 |
7.7151 |
8.3751 |
2.1626 |
7.1631 |
8.1995 |
1.0924 |
8.1899 |
| C20 |
4.3423 |
4.7523 |
5.1625 |
5.1114 |
2.8171 |
5.9616 |
4.9539 |
2.4221 |
5.5627 |
6.4119 |
2.4171 |
6.9602 |
6.1431 |
1.3942 |
6.6220 |
7.3689 |
1.3967 |
7.2583 |
7.2583 |
| 6.0589 |
4.1360 |
3.4079 |
5.3202 |
6.8376 |
3.4058 |
7.7151 |
6.3656 |
2.1597 |
7.1631 |
8.3751 |
2.1626 |
8.1899 |
8.1995 |
1.0924 |
| H21 |
2.7850 |
3.6920 |
2.1590 |
2.6093 |
3.6773 |
1.0920 |
2.8947 |
3.7658 |
3.3994 |
3.2232 |
4.9572 |
2.1577 |
3.6725 |
5.0686 |
3.8785 |
3.9398 |
6.0076 |
3.4079 |
4.1360 |
6.0589 |
| 3.1482 |
3.1482 |
4.3047 |
3.6616 |
5.3303 |
2.4768 |
4.3502 |
5.5032 |
4.9711 |
4.7503 |
6.9921 |
4.3100 |
5.0385 |
7.0693 |
| H22 |
2.7850 |
3.6920 |
3.6773 |
2.1590 |
2.6093 |
3.7658 |
1.0920 |
2.8947 |
4.9572 |
3.3994 |
3.2232 |
5.0686 |
2.1577 |
3.6725 |
6.0076 |
3.8785 |
3.9398 |
6.0589 |
3.4079 |
4.1360 |
3.1482 |
| 3.1482 |
5.3303 |
4.3047 |
3.6616 |
5.5032 |
2.4768 |
4.3502 |
6.9921 |
4.9711 |
4.7503 |
7.0693 |
4.3100 |
5.0385 |
| H23 |
2.7850 |
3.6920 |
2.6093 |
3.6773 |
2.1590 |
2.8947 |
3.7658 |
1.0920 |
3.2232 |
4.9572 |
3.3994 |
3.6725 |
5.0686 |
2.1577 |
3.9398 |
6.0076 |
3.8785 |
4.1360 |
6.0589 |
3.4079 |
3.1482 |
3.1482 |
| 3.6616 |
5.3303 |
4.3047 |
4.3502 |
5.5032 |
2.4768 |
4.7503 |
6.9921 |
4.9711 |
5.0385 |
7.0693 |
4.3100 |
| H24 |
2.7027 |
2.4245 |
2.1601 |
4.1196 |
3.2016 |
3.3985 |
5.2440 |
3.6905 |
1.0937 |
4.6375 |
3.9926 |
3.8732 |
6.5024 |
4.7543 |
2.1548 |
6.0218 |
4.9903 |
3.4058 |
6.8376 |
5.3202 |
4.3047 |
5.3303 |
3.6616 |
| 4.1961 |
4.1961 |
4.9659 |
7.3900 |
5.4200 |
2.4765 |
6.6216 |
5.7868 |
4.3085 |
7.9107 |
6.2896 |
| H25 |
2.7027 |
2.4245 |
3.2016 |
2.1601 |
4.1196 |
3.6905 |
3.3985 |
5.2440 |
3.9926 |
1.0937 |
4.6375 |
4.7543 |
3.8732 |
6.5024 |
4.9903 |
2.1548 |
6.0218 |
5.3202 |
3.4058 |
6.8376 |
3.6616 |
4.3047 |
5.3303 |
4.1961 |
| 4.1961 |
5.4200 |
4.9659 |
7.3900 |
5.7868 |
2.4765 |
6.6216 |
6.2896 |
4.3085 |
7.9107 |
| H26 |
2.7027 |
2.4245 |
4.1196 |
3.2016 |
2.1601 |
5.2440 |
3.6905 |
3.3985 |
4.6375 |
3.9926 |
1.0937 |
6.5024 |
4.7543 |
3.8732 |
6.0218 |
4.9903 |
2.1548 |
6.8376 |
5.3202 |
3.4058 |
5.3303 |
3.6616 |
4.3047 |
4.1961 |
4.1961 |
| 7.3900 |
5.4200 |
4.9659 |
6.6216 |
5.7868 |
2.4765 |
7.9107 |
6.2896 |
4.3085 |
| H27 |
4.7237 |
5.4414 |
3.4156 |
4.9592 |
5.5495 |
2.1570 |
5.3681 |
5.2977 |
3.8722 |
5.3302 |
6.9320 |
1.0927 |
6.0584 |
6.5060 |
3.4028 |
6.0272 |
7.8944 |
2.1597 |
6.3656 |
7.7151 |
2.4768 |
5.5032 |
4.3502 |
4.9659 |
5.4200 |
7.3900 |
| 6.6476 |
6.6476 |
4.3098 |
6.5970 |
8.9415 |
2.4931 |
7.1413 |
8.6559 |
| H28 |
4.7237 |
5.4414 |
5.5495 |
3.4156 |
4.9592 |
5.2977 |
2.1570 |
5.3681 |
6.9320 |
3.8722 |
5.3302 |
6.5060 |
1.0927 |
6.0584 |
7.8944 |
3.4028 |
6.0272 |
7.7151 |
2.1597 |
6.3656 |
4.3502 |
2.4768 |
5.5032 |
7.3900 |
4.9659 |
5.4200 |
6.6476 |
| 6.6476 |
8.9415 |
4.3098 |
6.5970 |
8.6559 |
2.4931 |
7.1413 |
| H29 |
4.7237 |
5.4414 |
4.9592 |
5.5495 |
3.4156 |
5.3681 |
5.2977 |
2.1570 |
5.3302 |
6.9320 |
3.8722 |
6.0584 |
6.5060 |
1.0927 |
6.0272 |
7.8944 |
3.4028 |
6.3656 |
7.7151 |
2.1597 |
5.5032 |
4.3502 |
2.4768 |
5.4200 |
7.3900 |
4.9659 |
6.6476 |
6.6476 |
| 6.5970 |
8.9415 |
4.3098 |
7.1413 |
8.6559 |
2.4931 |
| H30 |
4.6784 |
4.6737 |
3.4200 |
5.8963 |
5.2546 |
3.8792 |
6.9275 |
5.2580 |
2.1559 |
6.2829 |
6.2851 |
3.4028 |
8.0954 |
6.2798 |
1.0927 |
7.5496 |
7.1602 |
2.1626 |
8.3751 |
7.1631 |
4.9711 |
6.9921 |
4.7503 |
2.4765 |
5.7868 |
6.6216 |
4.3098 |
8.9415 |
6.5970 |
| 8.0425 |
8.0425 |
2.4959 |
9.3890 |
8.0462 |
| H31 |
4.6784 |
4.6737 |
5.2546 |
3.4200 |
5.8963 |
5.2580 |
3.8792 |
6.9275 |
6.2851 |
2.1559 |
6.2829 |
6.2798 |
3.4028 |
8.0954 |
7.1602 |
1.0927 |
7.5496 |
7.1631 |
2.1626 |
8.3751 |
4.7503 |
4.9711 |
6.9921 |
6.6216 |
2.4765 |
5.7868 |
6.5970 |
4.3098 |
8.9415 |
8.0425 |
| 8.0425 |
8.0462 |
2.4959 |
9.3890 |
| H32 |
4.6784 |
4.6737 |
5.8963 |
5.2546 |
3.4200 |
6.9275 |
5.2580 |
3.8792 |
6.2829 |
6.2851 |
2.1559 |
8.0954 |
6.2798 |
3.4028 |
7.5496 |
7.1602 |
1.0927 |
8.3751 |
7.1631 |
2.1626 |
6.9921 |
4.7503 |
4.9711 |
5.7868 |
6.6216 |
2.4765 |
8.9415 |
6.5970 |
4.3098 |
8.0425 |
8.0425 |
| 9.3890 |
8.0462 |
2.4959 |
| H33 |
5.4346 |
5.8206 |
3.9095 |
6.2244 |
6.1669 |
3.4132 |
6.9867 |
5.9136 |
3.4086 |
6.5661 |
7.4669 |
2.1620 |
7.9329 |
7.0289 |
2.1639 |
7.5654 |
8.3773 |
1.0924 |
8.1995 |
8.1899 |
4.3100 |
7.0693 |
5.0385 |
4.3085 |
6.2896 |
7.9107 |
2.4931 |
8.6559 |
7.1413 |
2.4959 |
8.0462 |
9.3890 |
| 9.0876 |
9.0876 |
| H34 |
5.4346 |
5.8206 |
6.1669 |
3.9095 |
6.2244 |
5.9136 |
3.4132 |
6.9867 |
7.4669 |
3.4086 |
6.5661 |
7.0289 |
2.1620 |
7.9329 |
8.3773 |
2.1639 |
7.5655 |
8.1899 |
1.0924 |
8.1995 |
5.0385 |
4.3100 |
7.0693 |
7.9107 |
4.3085 |
6.2896 |
7.1413 |
2.4931 |
8.6559 |
9.3890 |
2.4959 |
8.0462 |
9.0876 |
| 9.0876 |
| H35 |
5.4346 |
5.8206 |
6.2244 |
6.1669 |
3.9095 |
6.9867 |
5.9136 |
3.4132 |
6.5661 |
7.4669 |
3.4086 |
7.9329 |
7.0289 |
2.1620 |
7.5655 |
8.3773 |
2.1639 |
8.1995 |
8.1899 |
1.0924 |
7.0693 |
5.0385 |
4.3100 |
6.2896 |
7.9107 |
4.3085 |
8.6559 |
7.1413 |
2.4931 |
8.0462 |
9.3890 |
2.4959 |
9.0876 |
9.0876 |
|
Maximum atom distance is 9.3890Å
between atoms H31 and H35.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
122.750 |
|
C1 |
C3 |
C9 |
118.883 |
|
C1 |
C4 |
C7 |
122.750 |
|
C1 |
C4 |
C10 |
118.883 |
|
C1 |
C5 |
C8 |
122.750 |
|
C1 |
C5 |
C11 |
118.883 |
|
C3 |
C1 |
C4 |
112.874 |
|
C3 |
C1 |
C5 |
112.874 |
|
C3 |
C6 |
C12 |
120.714 |
|
C3 |
C9 |
C15 |
121.064 |
|
C4 |
C1 |
C5 |
112.874 |
|
C4 |
C7 |
C13 |
120.714 |
|
C4 |
C10 |
C16 |
121.064 |
|
C5 |
C8 |
C14 |
120.714 |
|
C5 |
C11 |
C17 |
121.064 |
|
C6 |
C3 |
C9 |
118.358 |
|
C6 |
C12 |
C18 |
120.376 |
|
C7 |
C4 |
C10 |
118.358 |
|
C7 |
C13 |
C19 |
120.376 |
|
C8 |
C5 |
C11 |
118.358 |
|
C8 |
C14 |
C20 |
120.376 |
|
C9 |
C15 |
C18 |
120.080 |
|
C10 |
C16 |
C19 |
120.080 |
|
C11 |
C17 |
C20 |
120.080 |
|
C12 |
C18 |
C15 |
119.407 |
|
C13 |
C19 |
C16 |
119.407 |
|
C14 |
C20 |
C17 |
119.407 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
C3 |
105.807 |
|
H2 |
C1 |
C4 |
105.807 |
|
H2 |
C1 |
C5 |
105.807 |
|
C3 |
C6 |
H21 |
119.615 |
|
C3 |
C9 |
H24 |
119.326 |
|
C4 |
C7 |
H22 |
119.615 |
|
C4 |
C10 |
H25 |
119.326 |
|
C5 |
C8 |
H23 |
119.615 |
|
C5 |
C11 |
H26 |
119.326 |
|
C6 |
C12 |
H27 |
119.549 |
|
C7 |
C13 |
H28 |
119.549 |
|
C8 |
C14 |
H29 |
119.549 |
|
C9 |
C15 |
H30 |
119.789 |
|
C10 |
C16 |
H31 |
119.789 |
|
C11 |
C17 |
H32 |
119.789 |
|
C12 |
C5 |
H21 |
26.439 |
|
C12 |
C18 |
H33 |
120.314 |
|
C13 |
C7 |
H22 |
119.669 |
|
C13 |
C19 |
H34 |
120.314 |
|
C14 |
C8 |
H23 |
119.669 |
|
C14 |
C20 |
H35 |
120.314 |
|
C15 |
C9 |
H24 |
119.610 |
|
C15 |
C18 |
H33 |
120.278 |
|
C16 |
C10 |
H25 |
119.610 |
|
C16 |
C19 |
H34 |
120.278 |
|
C17 |
C11 |
H26 |
119.610 |
|
C17 |
C20 |
H35 |
120.278 |
|
C18 |
C12 |
H27 |
120.074 |
|
C18 |
C15 |
H30 |
120.130 |
|
C19 |
C13 |
H28 |
120.074 |
|
C19 |
C16 |
H31 |
120.130 |
|
C20 |
C14 |
H29 |
120.074 |
|
C20 |
C17 |
H32 |
120.130 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.