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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/6-31G(2df,p)
Point group is C3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7156 |
|
0.0000 |
-0.0000 |
0.7156 |
| H2 |
0.0000 |
0.0000 |
1.8012 |
|
0.0000 |
-0.0000 |
1.8012 |
| C3 |
0.0000 |
1.4735 |
0.3048 |
|
1.1749 |
0.8893 |
0.3048 |
| C4 |
1.2761 |
-0.7368 |
0.3048 |
|
0.1827 |
-1.4622 |
0.3048 |
| C5 |
-1.2761 |
-0.7368 |
0.3048 |
|
-1.3576 |
0.5728 |
0.3048 |
| C6 |
0.6832 |
1.9502 |
-0.8026 |
|
1.9673 |
0.6322 |
-0.8026 |
| C7 |
1.3473 |
-1.5668 |
-0.8026 |
|
-0.4361 |
-2.0199 |
-0.8026 |
| C8 |
-2.0305 |
-0.3834 |
-0.8026 |
|
-1.5312 |
1.3876 |
-0.8026 |
| C9 |
-0.7284 |
2.3791 |
1.0684 |
|
1.4573 |
2.0166 |
1.0684 |
| C10 |
2.4245 |
-0.5587 |
1.0684 |
|
1.0178 |
-2.2704 |
1.0684 |
| C11 |
-1.6962 |
-1.8203 |
1.0684 |
|
-2.4751 |
0.2538 |
1.0684 |
| C12 |
0.6347 |
3.2930 |
-1.1414 |
|
3.0087 |
1.4814 |
-1.1414 |
| C13 |
2.5345 |
-2.1962 |
-1.1414 |
|
-0.2214 |
-3.3463 |
-1.1414 |
| C14 |
-3.1692 |
-1.0969 |
-1.1414 |
|
-2.7873 |
1.8649 |
-1.1414 |
| C15 |
-0.7759 |
3.7175 |
0.7357 |
|
2.4958 |
2.8623 |
0.7357 |
| C16 |
3.6074 |
-1.1868 |
0.7357 |
|
1.2309 |
-3.5926 |
0.7357 |
| C17 |
-2.8315 |
-2.5307 |
0.7357 |
|
-3.7267 |
0.7303 |
0.7357 |
| C18 |
-0.0926 |
4.1813 |
-0.3754 |
|
3.2780 |
2.5974 |
-0.3754 |
| C19 |
3.6674 |
-2.0105 |
-0.3754 |
|
0.6104 |
-4.1375 |
-0.3754 |
| C20 |
-3.5748 |
-2.1708 |
-0.3754 |
|
-3.8884 |
1.5402 |
-0.3754 |
| H21 |
1.2645 |
1.2771 |
-1.4046 |
|
1.7814 |
-0.2375 |
-1.4046 |
| H22 |
0.4737 |
-1.7336 |
-1.4046 |
|
-1.0964 |
-1.4240 |
-1.4046 |
| H23 |
-1.7382 |
0.4566 |
-1.4046 |
|
-0.6851 |
1.6615 |
-1.4046 |
| H24 |
-1.2667 |
2.0287 |
1.9325 |
|
0.8531 |
2.2344 |
1.9325 |
| H25 |
2.3903 |
0.0826 |
1.9325 |
|
1.5085 |
-1.8560 |
1.9325 |
| H26 |
-1.1236 |
-2.1114 |
1.9325 |
|
-2.3616 |
-0.3784 |
1.9325 |
| H27 |
1.1734 |
3.6413 |
-2.0049 |
|
3.6115 |
1.2621 |
-2.0049 |
| H28 |
2.5668 |
-2.8368 |
-2.0049 |
|
-0.7128 |
-3.7587 |
-2.0049 |
| H29 |
-3.7402 |
-0.8045 |
-2.0049 |
|
-2.8988 |
2.4966 |
-2.0049 |
| H30 |
-1.3434 |
4.3994 |
1.3441 |
|
2.6970 |
3.7263 |
1.3441 |
| H31 |
4.4817 |
-1.0363 |
1.3441 |
|
1.8786 |
-4.1988 |
1.3441 |
| H32 |
-3.1383 |
-3.3631 |
1.3441 |
|
-4.5756 |
0.4725 |
1.3441 |
| H33 |
-0.1252 |
5.2240 |
-0.6363 |
|
4.0897 |
3.2528 |
-0.6363 |
| H34 |
4.5868 |
-2.5035 |
-0.6363 |
|
0.7721 |
-5.1682 |
-0.6363 |
| H35 |
-4.4615 |
-2.7205 |
-0.6363 |
|
-4.8618 |
1.9154 |
-0.6363 |
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 |
|
1.0856 |
1.5297 |
1.5297 |
1.5297 |
2.5642 |
2.5642 |
2.5642 |
2.5130 |
2.5130 |
2.5130 |
3.8334 |
3.8334 |
3.8334 |
3.7977 |
3.7977 |
3.7977 |
4.3222 |
4.3222 |
4.3222 |
2.7794 |
2.7794 |
2.7794 |
2.6835 |
2.6835 |
2.6835 |
4.6944 |
4.6944 |
4.6944 |
4.6427 |
4.6427 |
4.6427 |
5.3976 |
5.3976 |
5.3976 |
| H2 |
1.0856 |
| 2.1001 |
2.1001 |
2.1001 |
3.3241 |
3.3241 |
3.3241 |
2.5938 |
2.5938 |
2.5938 |
4.4616 |
4.4616 |
4.4616 |
3.9442 |
3.9442 |
3.9442 |
4.7148 |
4.7148 |
4.7148 |
3.6752 |
3.6752 |
3.6752 |
2.3953 |
2.3953 |
2.3953 |
5.3966 |
5.3966 |
5.3966 |
4.6226 |
4.6226 |
4.6226 |
5.7661 |
5.7661 |
5.7661 |
| C3 |
1.5297 |
2.1001 |
| 2.5522 |
2.5522 |
1.3858 |
3.5050 |
2.9661 |
1.3905 |
3.2545 |
3.7828 |
2.4094 |
4.6885 |
4.3292 |
2.4131 |
4.5029 |
4.9231 |
2.7934 |
5.1040 |
5.1501 |
2.1354 |
3.6651 |
2.6416 |
2.1359 |
3.2089 |
4.0943 |
3.3780 |
5.5229 |
4.9511 |
3.3831 |
5.2407 |
5.8585 |
3.8688 |
6.1434 |
6.1952 |
| C4 |
1.5297 |
2.1001 |
2.5522 |
| 2.5522 |
2.9661 |
1.3858 |
3.5050 |
3.7828 |
1.3905 |
3.2545 |
4.3292 |
2.4094 |
4.6885 |
4.9231 |
2.4131 |
4.5029 |
5.1501 |
2.7934 |
5.1040 |
2.6416 |
2.1354 |
3.6651 |
4.0943 |
2.1359 |
3.2089 |
4.9511 |
3.3780 |
5.5229 |
5.8585 |
3.3831 |
5.2407 |
6.1952 |
3.8688 |
6.1434 |
| C5 |
1.5297 |
2.1001 |
2.5522 |
2.5522 |
| 3.5050 |
2.9661 |
1.3858 |
3.2545 |
3.7828 |
1.3905 |
4.6885 |
4.3292 |
2.4094 |
4.5029 |
4.9231 |
2.4131 |
5.1040 |
5.1501 |
2.7934 |
3.6651 |
2.6416 |
2.1354 |
3.2089 |
4.0943 |
2.1359 |
5.5229 |
4.9511 |
3.3780 |
5.2407 |
5.8585 |
3.3831 |
6.1434 |
6.1952 |
3.8688 |
| C6 |
2.5642 |
3.3241 |
1.3858 |
2.9661 |
3.5050 |
| 3.5791 |
3.5791 |
2.3827 |
3.5815 |
4.8352 |
1.3858 |
4.5535 |
4.9235 |
2.7602 |
4.5561 |
5.8990 |
2.4004 |
4.9774 |
5.9411 |
1.0740 |
3.7386 |
2.9081 |
3.3599 |
3.7259 |
5.2193 |
2.1321 |
5.2829 |
5.3479 |
3.8359 |
5.2873 |
6.8879 |
3.3763 |
5.9246 |
6.9506 |
| C7 |
2.5642 |
3.3241 |
3.5050 |
1.3858 |
2.9661 |
3.5791 |
| 3.5791 |
4.8352 |
2.3827 |
3.5815 |
4.9235 |
1.3858 |
4.5535 |
5.8990 |
2.7602 |
4.5561 |
5.9411 |
2.4004 |
4.9774 |
2.9081 |
1.0740 |
3.7386 |
5.2193 |
3.3599 |
3.7259 |
5.3479 |
2.1321 |
5.2829 |
6.8879 |
3.8359 |
5.2873 |
6.9506 |
3.3763 |
5.9246 |
| C8 |
2.5642 |
3.3241 |
2.9661 |
3.5050 |
1.3858 |
3.5791 |
3.5791 |
| 3.5815 |
4.8352 |
2.3827 |
4.5535 |
4.9235 |
1.3858 |
4.5561 |
5.8990 |
2.7602 |
4.9774 |
5.9411 |
2.4004 |
3.7386 |
2.9081 |
1.0740 |
3.7259 |
5.2193 |
3.3599 |
5.2829 |
5.3479 |
2.1321 |
5.2873 |
6.8879 |
3.8359 |
5.9246 |
6.9506 |
3.3763 |
| C9 |
2.5130 |
2.5938 |
1.3905 |
3.7828 |
3.2545 |
2.3827 |
4.8352 |
3.5815 |
| 4.3095 |
4.3095 |
2.7525 |
6.0384 |
4.7878 |
1.3800 |
5.6236 |
5.3516 |
2.3951 |
6.3777 |
5.5577 |
3.3618 |
4.9473 |
3.2912 |
1.0766 |
3.9682 |
4.5899 |
3.8282 |
6.8927 |
5.3527 |
2.1298 |
6.2358 |
6.2335 |
3.3710 |
7.4160 |
6.5458 |
| C10 |
2.5130 |
2.5938 |
3.2545 |
1.3905 |
3.7828 |
3.5815 |
2.3827 |
4.8352 |
4.3095 |
| 4.3095 |
4.7878 |
2.7525 |
6.0384 |
5.3516 |
1.3800 |
5.6236 |
5.5577 |
2.3951 |
6.3777 |
3.2912 |
3.3618 |
4.9473 |
4.5899 |
1.0766 |
3.9682 |
5.3527 |
3.8282 |
6.8927 |
6.2335 |
2.1298 |
6.2358 |
6.5458 |
3.3710 |
7.4160 |
| C11 |
2.5130 |
2.5938 |
3.7828 |
3.2545 |
1.3905 |
4.8352 |
3.5815 |
2.3827 |
4.3095 |
4.3095 |
| 6.0384 |
4.7878 |
2.7525 |
5.6236 |
5.3516 |
1.3800 |
6.3777 |
5.5577 |
2.3951 |
4.9473 |
3.2912 |
3.3618 |
3.9682 |
4.5899 |
1.0766 |
6.8927 |
5.3527 |
3.8282 |
6.2358 |
6.2335 |
2.1298 |
7.4160 |
6.5458 |
3.3710 |
| C12 |
3.8334 |
4.4616 |
2.4094 |
4.3292 |
4.6885 |
1.3858 |
4.9235 |
4.5535 |
2.7525 |
4.7878 |
6.0384 |
| 5.8087 |
5.8087 |
2.3861 |
5.6947 |
7.0324 |
1.3800 |
6.1572 |
6.9398 |
2.1284 |
5.0362 |
3.7075 |
3.8291 |
4.7788 |
6.4612 |
1.0758 |
6.4849 |
6.0560 |
3.3637 |
6.3024 |
8.0447 |
2.1357 |
7.0338 |
7.8987 |
| C13 |
3.8334 |
4.4616 |
4.6885 |
2.4094 |
4.3292 |
4.5535 |
1.3858 |
4.9235 |
6.0384 |
2.7525 |
4.7878 |
5.8087 |
| 5.8087 |
7.0324 |
2.3861 |
5.6947 |
6.9398 |
1.3800 |
6.1572 |
3.7075 |
2.1284 |
5.0362 |
6.4612 |
3.8291 |
4.7788 |
6.0560 |
1.0758 |
6.4849 |
8.0447 |
3.3637 |
6.3024 |
7.8987 |
2.1357 |
7.0338 |
| C14 |
3.8334 |
4.4616 |
4.3292 |
4.6885 |
2.4094 |
4.9235 |
4.5535 |
1.3858 |
4.7878 |
6.0384 |
2.7525 |
5.8087 |
5.8087 |
| 5.6947 |
7.0324 |
2.3861 |
6.1572 |
6.9398 |
1.3800 |
5.0362 |
3.7075 |
2.1284 |
4.7788 |
6.4612 |
3.8291 |
6.4849 |
6.0560 |
1.0758 |
6.3024 |
8.0447 |
3.3637 |
7.0338 |
7.8987 |
2.1357 |
| C15 |
3.7977 |
3.9442 |
2.4131 |
4.9231 |
4.5029 |
2.7602 |
5.8990 |
4.5561 |
1.3800 |
5.3516 |
5.6236 |
2.3861 |
7.0324 |
5.6947 |
| 6.5776 |
6.5777 |
1.3845 |
7.3340 |
6.6136 |
3.8341 |
5.9881 |
4.0176 |
2.1272 |
4.9668 |
5.9606 |
3.3641 |
7.8514 |
6.0619 |
1.0757 |
7.1141 |
7.4891 |
2.1391 |
8.3272 |
7.5441 |
| C16 |
3.7977 |
3.9442 |
4.5029 |
2.4131 |
4.9231 |
4.5561 |
2.7602 |
5.8990 |
5.6236 |
1.3800 |
5.3516 |
5.6947 |
2.3861 |
7.0324 |
6.5776 |
| 6.5776 |
6.6136 |
1.3845 |
7.3340 |
4.0176 |
3.8341 |
5.9881 |
5.9606 |
2.1272 |
4.9668 |
6.0619 |
3.3641 |
7.8514 |
7.4891 |
1.0757 |
7.1141 |
7.5441 |
2.1391 |
8.3272 |
| C17 |
3.7977 |
3.9442 |
4.9231 |
4.5029 |
2.4131 |
5.8990 |
4.5561 |
2.7602 |
5.3516 |
5.6236 |
1.3800 |
7.0324 |
5.6947 |
2.3861 |
6.5777 |
6.5776 |
| 7.3340 |
6.6136 |
1.3845 |
5.9881 |
4.0176 |
3.8341 |
4.9668 |
5.9606 |
2.1272 |
7.8514 |
6.0619 |
3.3641 |
7.1141 |
7.4891 |
1.0757 |
8.3272 |
7.5441 |
2.1391 |
| C18 |
4.3222 |
4.7148 |
2.7934 |
5.1501 |
5.1040 |
2.4004 |
5.9411 |
4.9774 |
2.3951 |
5.5577 |
6.3777 |
1.3800 |
6.9398 |
6.1572 |
1.3845 |
6.6136 |
7.3340 |
| 7.2439 |
7.2439 |
3.3668 |
6.0304 |
4.2001 |
3.3672 |
5.3188 |
6.7813 |
2.1330 |
7.6799 |
6.3889 |
2.1375 |
7.1487 |
8.3157 |
1.0754 |
8.1640 |
8.1725 |
| C19 |
4.3222 |
4.7148 |
5.1040 |
2.7934 |
5.1501 |
4.9774 |
2.4004 |
5.9411 |
6.3777 |
2.3951 |
5.5577 |
6.1572 |
1.3800 |
6.9398 |
7.3340 |
1.3845 |
6.6136 |
7.2439 |
| 7.2439 |
4.2001 |
3.3668 |
6.0304 |
6.7813 |
3.3672 |
5.3188 |
6.3889 |
2.1330 |
7.6799 |
8.3157 |
2.1375 |
7.1487 |
8.1725 |
1.0754 |
8.1640 |
| C20 |
4.3222 |
4.7148 |
5.1501 |
5.1040 |
2.7934 |
5.9411 |
4.9774 |
2.4004 |
5.5577 |
6.3777 |
2.3951 |
6.9398 |
6.1572 |
1.3800 |
6.6136 |
7.3340 |
1.3845 |
7.2439 |
7.2439 |
| 6.0304 |
4.2001 |
3.3668 |
5.3188 |
6.7813 |
3.3672 |
7.6799 |
6.3889 |
2.1330 |
7.1487 |
8.3157 |
2.1375 |
8.1640 |
8.1725 |
1.0754 |
| H21 |
2.7794 |
3.6752 |
2.1354 |
2.6416 |
3.6651 |
1.0740 |
2.9081 |
3.7386 |
3.3618 |
3.2912 |
4.9473 |
2.1284 |
3.7075 |
5.0362 |
3.8341 |
4.0176 |
5.9881 |
3.3668 |
4.2001 |
6.0304 |
| 3.1128 |
3.1128 |
4.2554 |
3.7189 |
5.3217 |
2.4410 |
4.3567 |
5.4534 |
4.9097 |
4.8226 |
6.9622 |
4.2544 |
5.0912 |
7.0255 |
| H22 |
2.7794 |
3.6752 |
3.6651 |
2.1354 |
2.6416 |
3.7386 |
1.0740 |
2.9081 |
4.9473 |
3.3618 |
3.2912 |
5.0362 |
2.1284 |
3.7075 |
5.9881 |
3.8341 |
4.0176 |
6.0304 |
3.3668 |
4.2001 |
3.1128 |
| 3.1128 |
5.3217 |
4.2554 |
3.7189 |
5.4534 |
2.4410 |
4.3567 |
6.9622 |
4.9097 |
4.8226 |
7.0255 |
4.2544 |
5.0912 |
| H23 |
2.7794 |
3.6752 |
2.6416 |
3.6651 |
2.1354 |
2.9081 |
3.7386 |
1.0740 |
3.2912 |
4.9473 |
3.3618 |
3.7075 |
5.0362 |
2.1284 |
4.0176 |
5.9881 |
3.8341 |
4.2001 |
6.0304 |
3.3668 |
3.1128 |
3.1128 |
| 3.7189 |
5.3217 |
4.2554 |
4.3567 |
5.4534 |
2.4410 |
4.8226 |
6.9622 |
4.9097 |
5.0912 |
7.0255 |
4.2544 |
| H24 |
2.6835 |
2.3953 |
2.1359 |
4.0943 |
3.2089 |
3.3599 |
5.2193 |
3.7259 |
1.0766 |
4.5899 |
3.9682 |
3.8291 |
6.4612 |
4.7788 |
2.1272 |
5.9606 |
4.9668 |
3.3672 |
6.7813 |
5.3188 |
4.2554 |
5.3217 |
3.7189 |
| 4.1426 |
4.1426 |
4.9049 |
7.3398 |
5.4450 |
2.4438 |
6.5410 |
5.7377 |
4.2558 |
7.8360 |
6.2738 |
| H25 |
2.6835 |
2.3953 |
3.2089 |
2.1359 |
4.0943 |
3.7259 |
3.3599 |
5.2193 |
3.9682 |
1.0766 |
4.5899 |
4.7788 |
3.8291 |
6.4612 |
4.9668 |
2.1272 |
5.9606 |
5.3188 |
3.3672 |
6.7813 |
3.7189 |
4.2554 |
5.3217 |
4.1426 |
| 4.1426 |
5.4450 |
4.9049 |
7.3398 |
5.7377 |
2.4438 |
6.5410 |
6.2738 |
4.2558 |
7.8360 |
| H26 |
2.6835 |
2.3953 |
4.0943 |
3.2089 |
2.1359 |
5.2193 |
3.7259 |
3.3599 |
4.5899 |
3.9682 |
1.0766 |
6.4612 |
4.7788 |
3.8291 |
5.9606 |
4.9668 |
2.1272 |
6.7813 |
5.3188 |
3.3672 |
5.3217 |
3.7189 |
4.2554 |
4.1426 |
4.1426 |
| 7.3398 |
5.4450 |
4.9049 |
6.5410 |
5.7377 |
2.4438 |
7.8360 |
6.2738 |
4.2558 |
| H27 |
4.6944 |
5.3966 |
3.3780 |
4.9511 |
5.5229 |
2.1321 |
5.3479 |
5.2829 |
3.8282 |
5.3527 |
6.8927 |
1.0758 |
6.0560 |
6.4849 |
3.3641 |
6.0619 |
7.8514 |
2.1330 |
6.3889 |
7.6799 |
2.4410 |
5.4534 |
4.3567 |
4.9049 |
5.4450 |
7.3398 |
| 6.6263 |
6.6263 |
4.2573 |
6.6363 |
8.8808 |
2.4626 |
7.1613 |
8.6080 |
| H28 |
4.6944 |
5.3966 |
5.5229 |
3.3780 |
4.9511 |
5.2829 |
2.1321 |
5.3479 |
6.8927 |
3.8282 |
5.3527 |
6.4849 |
1.0758 |
6.0560 |
7.8514 |
3.3641 |
6.0619 |
7.6799 |
2.1330 |
6.3889 |
4.3567 |
2.4410 |
5.4534 |
7.3398 |
4.9049 |
5.4450 |
6.6263 |
| 6.6263 |
8.8808 |
4.2573 |
6.6363 |
8.6080 |
2.4626 |
7.1612 |
| H29 |
4.6944 |
5.3966 |
4.9511 |
5.5229 |
3.3780 |
5.3479 |
5.2829 |
2.1321 |
5.3527 |
6.8927 |
3.8282 |
6.0560 |
6.4849 |
1.0758 |
6.0619 |
7.8514 |
3.3641 |
6.3889 |
7.6799 |
2.1330 |
5.4534 |
4.3567 |
2.4410 |
5.4450 |
7.3398 |
4.9049 |
6.6263 |
6.6263 |
| 6.6363 |
8.8808 |
4.2573 |
7.1612 |
8.6080 |
2.4626 |
| H30 |
4.6427 |
4.6226 |
3.3831 |
5.8585 |
5.2407 |
3.8359 |
6.8879 |
5.2873 |
2.1298 |
6.2335 |
6.2358 |
3.3637 |
8.0447 |
6.3024 |
1.0757 |
7.4891 |
7.1141 |
2.1375 |
8.3157 |
7.1487 |
4.9097 |
6.9622 |
4.8226 |
2.4438 |
5.7377 |
6.5410 |
4.2573 |
8.8808 |
6.6363 |
| 7.9673 |
7.9673 |
2.4670 |
9.3134 |
8.0211 |
| H31 |
4.6427 |
4.6226 |
5.2407 |
3.3831 |
5.8585 |
5.2873 |
3.8359 |
6.8879 |
6.2358 |
2.1298 |
6.2335 |
6.3024 |
3.3637 |
8.0447 |
7.1141 |
1.0757 |
7.4891 |
7.1487 |
2.1375 |
8.3157 |
4.8226 |
4.9097 |
6.9622 |
6.5410 |
2.4438 |
5.7377 |
6.6363 |
4.2573 |
8.8808 |
7.9673 |
| 7.9673 |
8.0211 |
2.4670 |
9.3134 |
| H32 |
4.6427 |
4.6226 |
5.8585 |
5.2407 |
3.3831 |
6.8879 |
5.2873 |
3.8359 |
6.2335 |
6.2358 |
2.1298 |
8.0447 |
6.3024 |
3.3637 |
7.4891 |
7.1141 |
1.0757 |
8.3157 |
7.1487 |
2.1375 |
6.9622 |
4.8226 |
4.9097 |
5.7377 |
6.5410 |
2.4438 |
8.8808 |
6.6363 |
4.2573 |
7.9673 |
7.9673 |
| 9.3134 |
8.0211 |
2.4670 |
| H33 |
5.3976 |
5.7661 |
3.8688 |
6.1952 |
6.1434 |
3.3763 |
6.9506 |
5.9246 |
3.3710 |
6.5458 |
7.4160 |
2.1357 |
7.8987 |
7.0338 |
2.1391 |
7.5441 |
8.3272 |
1.0754 |
8.1725 |
8.1640 |
4.2544 |
7.0255 |
5.0912 |
4.2558 |
6.2738 |
7.8360 |
2.4626 |
8.6080 |
7.1612 |
2.4670 |
8.0211 |
9.3134 |
| 9.0509 |
9.0509 |
| H34 |
5.3976 |
5.7661 |
6.1434 |
3.8688 |
6.1952 |
5.9246 |
3.3763 |
6.9506 |
7.4160 |
3.3710 |
6.5458 |
7.0338 |
2.1357 |
7.8987 |
8.3272 |
2.1391 |
7.5441 |
8.1640 |
1.0754 |
8.1725 |
5.0912 |
4.2544 |
7.0255 |
7.8360 |
4.2558 |
6.2738 |
7.1613 |
2.4626 |
8.6080 |
9.3134 |
2.4670 |
8.0211 |
9.0509 |
| 9.0509 |
| H35 |
5.3976 |
5.7661 |
6.1952 |
6.1434 |
3.8688 |
6.9506 |
5.9246 |
3.3763 |
6.5458 |
7.4160 |
3.3710 |
7.8987 |
7.0338 |
2.1357 |
7.5441 |
8.3272 |
2.1391 |
8.1725 |
8.1640 |
1.0754 |
7.0255 |
5.0912 |
4.2544 |
6.2738 |
7.8360 |
4.2558 |
8.6080 |
7.1612 |
2.4626 |
8.0211 |
9.3134 |
2.4670 |
9.0509 |
9.0509 |
|
Maximum atom distance is 9.3134Å
between atoms H30 and H34.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
123.086 |
|
C1 |
C3 |
C9 |
118.678 |
|
C1 |
C4 |
C7 |
123.086 |
|
C1 |
C4 |
C10 |
118.677 |
|
C1 |
C5 |
C8 |
123.086 |
|
C1 |
C5 |
C11 |
118.677 |
|
C3 |
C1 |
C4 |
113.070 |
|
C3 |
C1 |
C5 |
113.070 |
|
C3 |
C6 |
C12 |
120.757 |
|
C3 |
C9 |
C15 |
121.151 |
|
C4 |
C1 |
C5 |
113.070 |
|
C4 |
C7 |
C13 |
120.757 |
|
C4 |
C10 |
C16 |
121.151 |
|
C5 |
C8 |
C14 |
120.757 |
|
C5 |
C11 |
C17 |
121.151 |
|
C6 |
C3 |
C9 |
118.233 |
|
C6 |
C12 |
C18 |
120.429 |
|
C7 |
C4 |
C10 |
118.233 |
|
C7 |
C13 |
C19 |
120.429 |
|
C8 |
C5 |
C11 |
118.233 |
|
C8 |
C14 |
C20 |
120.429 |
|
C9 |
C15 |
C18 |
120.091 |
|
C10 |
C16 |
C19 |
120.091 |
|
C11 |
C17 |
C20 |
120.091 |
|
C12 |
C18 |
C15 |
119.338 |
|
C13 |
C19 |
C16 |
119.338 |
|
C14 |
C20 |
C17 |
119.338 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
C3 |
105.575 |
|
H2 |
C1 |
C4 |
105.575 |
|
H2 |
C1 |
C5 |
105.575 |
|
C3 |
C6 |
H21 |
119.949 |
|
C3 |
C9 |
H24 |
119.385 |
|
C4 |
C7 |
H22 |
119.949 |
|
C4 |
C10 |
H25 |
119.385 |
|
C5 |
C8 |
H23 |
119.949 |
|
C5 |
C11 |
H26 |
119.385 |
|
C6 |
C12 |
H27 |
119.500 |
|
C7 |
C13 |
H28 |
119.500 |
|
C8 |
C14 |
H29 |
119.500 |
|
C9 |
C15 |
H30 |
119.780 |
|
C10 |
C16 |
H31 |
119.780 |
|
C11 |
C17 |
H32 |
119.780 |
|
C12 |
C5 |
H21 |
26.017 |
|
C12 |
C18 |
H33 |
120.360 |
|
C13 |
C7 |
H22 |
119.292 |
|
C13 |
C19 |
H34 |
120.360 |
|
C14 |
C8 |
H23 |
119.292 |
|
C14 |
C20 |
H35 |
120.360 |
|
C15 |
C9 |
H24 |
119.463 |
|
C15 |
C18 |
H33 |
120.301 |
|
C16 |
C10 |
H25 |
119.463 |
|
C16 |
C19 |
H34 |
120.301 |
|
C17 |
C11 |
H26 |
119.463 |
|
C17 |
C20 |
H35 |
120.301 |
|
C18 |
C12 |
H27 |
120.071 |
|
C18 |
C15 |
H30 |
120.129 |
|
C19 |
C13 |
H28 |
120.071 |
|
C19 |
C16 |
H31 |
120.129 |
|
C20 |
C14 |
H29 |
120.071 |
|
C20 |
C17 |
H32 |
120.129 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.