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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
MP2=FULL/TZVP
Point group is C3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.8218 |
|
0.0000 |
-0.0000 |
0.8218 |
| H2 |
0.0000 |
0.0000 |
1.9186 |
|
0.0000 |
-0.0000 |
1.9186 |
| C3 |
0.0000 |
1.4474 |
0.3792 |
|
-1.3237 |
-0.5856 |
0.3792 |
| C4 |
1.2535 |
-0.7237 |
0.3792 |
|
0.1547 |
1.4392 |
0.3792 |
| C5 |
-1.2535 |
-0.7237 |
0.3792 |
|
1.1690 |
-0.8535 |
0.3792 |
| C6 |
0.6844 |
1.8733 |
-0.7604 |
|
-1.9901 |
-0.1321 |
-0.7604 |
| C7 |
1.2802 |
-1.5293 |
-0.7604 |
|
0.8806 |
1.7895 |
-0.7604 |
| C8 |
-1.9645 |
-0.3440 |
-0.7604 |
|
1.1094 |
-1.6574 |
-0.7604 |
| C9 |
-0.7841 |
2.3690 |
1.0793 |
|
-1.8492 |
-1.6755 |
1.0793 |
| C10 |
2.4436 |
-0.5054 |
1.0793 |
|
-0.5265 |
2.4392 |
1.0793 |
| C11 |
-1.6595 |
-1.8635 |
1.0793 |
|
2.3756 |
-0.7637 |
1.0793 |
| C12 |
0.6342 |
3.2095 |
-1.1547 |
|
-3.1917 |
-0.7185 |
-1.1547 |
| C13 |
2.4624 |
-2.1540 |
-1.1547 |
|
0.9736 |
3.1233 |
-1.1547 |
| C14 |
-3.0966 |
-1.0555 |
-1.1547 |
|
2.2181 |
-2.4048 |
-1.1547 |
| C15 |
-0.8334 |
3.7030 |
0.6891 |
|
-3.0492 |
-2.2603 |
0.6891 |
| C16 |
3.6236 |
-1.1298 |
0.6891 |
|
-0.4329 |
3.7708 |
0.6891 |
| C17 |
-2.7902 |
-2.5732 |
0.6891 |
|
3.4821 |
-1.5105 |
0.6891 |
| C18 |
-0.1632 |
4.1158 |
-0.4617 |
|
-3.6978 |
-1.8145 |
-0.4617 |
| C19 |
3.6460 |
-1.9165 |
-0.4617 |
|
0.2775 |
4.1097 |
-0.4617 |
| C20 |
-3.4828 |
-2.1992 |
-0.4617 |
|
3.4203 |
-2.2952 |
-0.4617 |
| H21 |
1.3068 |
1.1738 |
-1.3051 |
|
-1.6022 |
0.7201 |
-1.3051 |
| H22 |
0.3631 |
-1.7186 |
-1.3051 |
|
1.4247 |
1.0274 |
-1.3051 |
| H23 |
-1.6699 |
0.5448 |
-1.3051 |
|
0.1774 |
-1.7476 |
-1.3051 |
| H24 |
-1.3219 |
2.0413 |
1.9626 |
|
-1.3319 |
-2.0348 |
1.9626 |
| H25 |
2.4288 |
0.1241 |
1.9626 |
|
-1.0962 |
2.1709 |
1.9626 |
| H26 |
-1.1069 |
-2.1655 |
1.9626 |
|
2.4281 |
-0.1361 |
1.9626 |
| H27 |
1.1713 |
3.5276 |
-2.0396 |
|
-3.6999 |
-0.3561 |
-2.0396 |
| H28 |
2.4694 |
-2.7781 |
-2.0396 |
|
1.5415 |
3.3823 |
-2.0396 |
| H29 |
-3.6406 |
-0.7495 |
-2.0396 |
|
2.1584 |
-3.0261 |
-2.0396 |
| H30 |
-1.4434 |
4.4052 |
1.2434 |
|
-3.4445 |
-3.1023 |
1.2434 |
| H31 |
4.5367 |
-0.9526 |
1.2434 |
|
-0.9644 |
4.5342 |
1.2434 |
| H32 |
-3.0933 |
-3.4526 |
1.2434 |
|
4.4089 |
-1.4319 |
1.2434 |
| H33 |
-0.2003 |
5.1530 |
-0.7690 |
|
-4.6314 |
-2.2680 |
-0.7690 |
| H34 |
4.5628 |
-2.4031 |
-0.7690 |
|
0.3515 |
5.1449 |
-0.7690 |
| H35 |
-4.3625 |
-2.7500 |
-0.7690 |
|
4.2799 |
-2.8769 |
-0.7690 |
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 |
|
1.0968 |
1.5136 |
1.5136 |
1.5136 |
2.5458 |
2.5458 |
2.5458 |
2.5086 |
2.5086 |
2.5086 |
3.8222 |
3.8222 |
3.8222 |
3.7979 |
3.7979 |
3.7979 |
4.3143 |
4.3143 |
4.3143 |
2.7584 |
2.7584 |
2.7584 |
2.6862 |
2.6862 |
2.6862 |
4.6908 |
4.6908 |
4.6908 |
4.6548 |
4.6548 |
4.6548 |
5.3967 |
5.3967 |
5.3967 |
| H2 |
1.0968 |
| 2.1130 |
2.1130 |
2.1130 |
3.3399 |
3.3399 |
3.3399 |
2.6327 |
2.6327 |
2.6327 |
4.4887 |
4.4887 |
4.4887 |
3.9898 |
3.9898 |
3.9898 |
4.7573 |
4.7573 |
4.7573 |
3.6712 |
3.6712 |
3.6712 |
2.4323 |
2.4323 |
2.4323 |
5.4299 |
5.4299 |
5.4299 |
4.6845 |
4.6845 |
4.6845 |
5.8152 |
5.8152 |
5.8152 |
| C3 |
1.5136 |
2.1130 |
| 2.5070 |
2.5070 |
1.3959 |
3.4350 |
2.8927 |
1.3979 |
3.2055 |
3.7692 |
2.4208 |
4.6246 |
4.2669 |
2.4245 |
4.4574 |
4.9038 |
2.8025 |
5.0316 |
5.1122 |
2.1493 |
3.6045 |
2.5378 |
2.1464 |
3.1870 |
4.0970 |
3.3985 |
5.4593 |
4.8920 |
3.4027 |
5.2047 |
5.8588 |
3.8846 |
6.0798 |
6.1618 |
| C4 |
1.5136 |
2.1130 |
2.5070 |
| 2.5070 |
2.8927 |
1.3959 |
3.4350 |
3.7692 |
1.3979 |
3.2055 |
4.2669 |
2.4208 |
4.6246 |
4.9038 |
2.4245 |
4.4574 |
5.1122 |
2.8025 |
5.0316 |
2.5378 |
2.1493 |
3.6045 |
4.0970 |
2.1464 |
3.1870 |
4.8920 |
3.3985 |
5.4593 |
5.8588 |
3.4027 |
5.2047 |
6.1618 |
3.8846 |
6.0798 |
| C5 |
1.5136 |
2.1130 |
2.5070 |
2.5070 |
| 3.4350 |
2.8927 |
1.3959 |
3.2055 |
3.7692 |
1.3979 |
4.6246 |
4.2669 |
2.4208 |
4.4574 |
4.9038 |
2.4245 |
5.0316 |
5.1122 |
2.8025 |
3.6045 |
2.5378 |
2.1493 |
3.1870 |
4.0970 |
2.1464 |
5.4593 |
4.8920 |
3.3985 |
5.2047 |
5.8588 |
3.4027 |
6.0798 |
6.1618 |
3.8846 |
| C6 |
2.5458 |
3.3399 |
1.3959 |
2.8927 |
3.4350 |
| 3.4545 |
3.4545 |
2.4055 |
3.4840 |
4.7794 |
1.3940 |
4.4200 |
4.7989 |
2.7843 |
4.4451 |
5.8263 |
2.4158 |
4.8191 |
5.8344 |
1.0833 |
3.6472 |
2.7576 |
3.3864 |
3.6766 |
5.1899 |
2.1471 |
5.1438 |
5.2174 |
3.8669 |
5.1809 |
6.8302 |
3.3969 |
5.7732 |
6.8444 |
| C7 |
2.5458 |
3.3399 |
3.4350 |
1.3959 |
2.8927 |
3.4545 |
| 3.4545 |
4.7794 |
2.4055 |
3.4840 |
4.7989 |
1.3940 |
4.4200 |
5.8263 |
2.7843 |
4.4451 |
5.8344 |
2.4158 |
4.8191 |
2.7576 |
1.0832 |
3.6472 |
5.1899 |
3.3864 |
3.6766 |
5.2174 |
2.1471 |
5.1438 |
6.8302 |
3.8669 |
5.1809 |
6.8444 |
3.3969 |
5.7732 |
| C8 |
2.5458 |
3.3399 |
2.8927 |
3.4350 |
1.3959 |
3.4545 |
3.4545 |
| 3.4840 |
4.7794 |
2.4055 |
4.4200 |
4.7989 |
1.3940 |
4.4451 |
5.8263 |
2.7843 |
4.8191 |
5.8344 |
2.4158 |
3.6472 |
2.7576 |
1.0833 |
3.6766 |
5.1899 |
3.3864 |
5.1438 |
5.2174 |
2.1471 |
5.1809 |
6.8302 |
3.8669 |
5.7732 |
6.8444 |
3.3969 |
| C9 |
2.5086 |
2.6327 |
1.3979 |
3.7692 |
3.2055 |
2.4055 |
4.7794 |
3.4840 |
| 4.3221 |
4.3221 |
2.7765 |
5.9990 |
4.6974 |
1.3908 |
5.6410 |
5.3481 |
2.4107 |
6.3534 |
5.5250 |
3.3890 |
4.8692 |
3.1301 |
1.0848 |
4.0177 |
4.6309 |
3.8592 |
6.8415 |
5.2547 |
2.1466 |
6.2746 |
6.2650 |
3.3923 |
7.4012 |
6.5134 |
| C10 |
2.5086 |
2.6327 |
3.2055 |
1.3979 |
3.7692 |
3.4840 |
2.4055 |
4.7794 |
4.3221 |
| 4.3221 |
4.6974 |
2.7765 |
5.9990 |
5.3481 |
1.3908 |
5.6410 |
5.5250 |
2.4107 |
6.3534 |
3.1301 |
3.3890 |
4.8692 |
4.6309 |
1.0848 |
4.0177 |
5.2547 |
3.8592 |
6.8415 |
6.2650 |
2.1466 |
6.2746 |
6.5134 |
3.3923 |
7.4012 |
| C11 |
2.5086 |
2.6327 |
3.7692 |
3.2055 |
1.3979 |
4.7794 |
3.4840 |
2.4055 |
4.3221 |
4.3221 |
| 5.9990 |
4.6974 |
2.7765 |
5.6410 |
5.3481 |
1.3908 |
6.3534 |
5.5250 |
2.4107 |
4.8692 |
3.1301 |
3.3890 |
4.0177 |
4.6309 |
1.0848 |
6.8415 |
5.2547 |
3.8592 |
6.2746 |
6.2650 |
2.1466 |
7.4012 |
6.5134 |
3.3923 |
| C12 |
3.8222 |
4.4887 |
2.4208 |
4.2669 |
4.6246 |
1.3940 |
4.7989 |
4.4200 |
2.7765 |
4.6974 |
5.9990 |
| 5.6665 |
5.6665 |
2.4077 |
5.5826 |
6.9689 |
1.3920 |
5.9856 |
6.8326 |
2.1492 |
4.9378 |
3.5259 |
3.8612 |
4.7389 |
6.4528 |
1.0829 |
6.3248 |
5.8933 |
3.3908 |
6.1890 |
8.0018 |
2.1500 |
6.8617 |
7.7866 |
| C13 |
3.8222 |
4.4887 |
4.6246 |
2.4208 |
4.2669 |
4.4200 |
1.3940 |
4.7989 |
5.9990 |
2.7765 |
4.6974 |
5.6665 |
| 5.6665 |
6.9689 |
2.4077 |
5.5826 |
6.8326 |
1.3920 |
5.9856 |
3.5259 |
2.1492 |
4.9378 |
6.4528 |
3.8612 |
4.7389 |
5.8933 |
1.0829 |
6.3248 |
8.0018 |
3.3908 |
6.1890 |
7.7866 |
2.1500 |
6.8617 |
| C14 |
3.8222 |
4.4887 |
4.2669 |
4.6246 |
2.4208 |
4.7989 |
4.4200 |
1.3940 |
4.6974 |
5.9990 |
2.7765 |
5.6665 |
5.6665 |
| 5.5826 |
6.9689 |
2.4077 |
5.9856 |
6.8326 |
1.3920 |
4.9378 |
3.5259 |
2.1492 |
4.7389 |
6.4528 |
3.8612 |
6.3248 |
5.8933 |
1.0829 |
6.1890 |
8.0018 |
3.3908 |
6.8617 |
7.7866 |
2.1500 |
| C15 |
3.7979 |
3.9898 |
2.4245 |
4.9038 |
4.4574 |
2.7843 |
5.8263 |
4.4451 |
1.3908 |
5.3481 |
5.6410 |
2.4077 |
6.9689 |
5.5826 |
| 6.5742 |
6.5742 |
1.3942 |
7.2779 |
6.5711 |
3.8670 |
5.8993 |
3.8276 |
2.1498 |
5.0071 |
6.0113 |
3.3905 |
7.7691 |
5.9288 |
1.0828 |
7.1288 |
7.5244 |
2.1516 |
8.2782 |
7.4981 |
| C16 |
3.7979 |
3.9898 |
4.4574 |
2.4245 |
4.9038 |
4.4451 |
2.7843 |
5.8263 |
5.6410 |
1.3908 |
5.3481 |
5.5826 |
2.4077 |
6.9689 |
6.5742 |
| 6.5742 |
6.5711 |
1.3942 |
7.2779 |
3.8276 |
3.8670 |
5.8993 |
6.0113 |
2.1498 |
5.0071 |
5.9288 |
3.3905 |
7.7691 |
7.5244 |
1.0828 |
7.1288 |
7.4981 |
2.1516 |
8.2782 |
| C17 |
3.7979 |
3.9898 |
4.9038 |
4.4574 |
2.4245 |
5.8263 |
4.4451 |
2.7843 |
5.3481 |
5.6410 |
1.3908 |
6.9689 |
5.5826 |
2.4077 |
6.5742 |
6.5742 |
| 7.2779 |
6.5711 |
1.3942 |
5.8993 |
3.8276 |
3.8670 |
5.0071 |
6.0113 |
2.1498 |
7.7691 |
5.9288 |
3.3905 |
7.1288 |
7.5244 |
1.0828 |
8.2782 |
7.4981 |
2.1516 |
| C18 |
4.3143 |
4.7573 |
2.8025 |
5.1122 |
5.0316 |
2.4158 |
5.8344 |
4.8191 |
2.4107 |
5.5250 |
6.3534 |
1.3920 |
6.8326 |
5.9856 |
1.3942 |
6.5711 |
7.2779 |
| 7.1343 |
7.1344 |
3.3952 |
5.9185 |
3.9665 |
3.3945 |
5.3412 |
6.7986 |
2.1487 |
7.5463 |
6.1849 |
2.1517 |
7.1193 |
8.2930 |
1.0825 |
8.0576 |
8.0540 |
| C19 |
4.3143 |
4.7573 |
5.0316 |
2.8025 |
5.1122 |
4.8191 |
2.4158 |
5.8344 |
6.3534 |
2.4107 |
5.5250 |
5.9856 |
1.3920 |
6.8326 |
7.2779 |
1.3942 |
6.5711 |
7.1343 |
| 7.1343 |
3.9665 |
3.3952 |
5.9185 |
6.7986 |
3.3945 |
5.3412 |
6.1849 |
2.1487 |
7.5463 |
8.2930 |
2.1517 |
7.1193 |
8.0540 |
1.0825 |
8.0576 |
| C20 |
4.3143 |
4.7573 |
5.1122 |
5.0316 |
2.8025 |
5.8344 |
4.8191 |
2.4158 |
5.5250 |
6.3534 |
2.4107 |
6.8326 |
5.9856 |
1.3920 |
6.5711 |
7.2779 |
1.3942 |
7.1344 |
7.1343 |
| 5.9185 |
3.9665 |
3.3952 |
5.3412 |
6.7986 |
3.3945 |
7.5463 |
6.1849 |
2.1487 |
7.1193 |
8.2930 |
2.1517 |
8.0576 |
8.0540 |
1.0825 |
| H21 |
2.7584 |
3.6712 |
2.1493 |
2.5378 |
3.6045 |
1.0833 |
2.7576 |
3.6472 |
3.3890 |
3.1301 |
4.8692 |
2.1492 |
3.5259 |
4.9378 |
3.8670 |
3.8276 |
5.8993 |
3.3952 |
3.9665 |
5.9185 |
| 3.0425 |
3.0425 |
4.2825 |
3.6108 |
5.2587 |
2.4695 |
4.1844 |
5.3587 |
4.9498 |
4.6313 |
6.8746 |
4.2887 |
4.8665 |
6.9155 |
| H22 |
2.7584 |
3.6712 |
3.6045 |
2.1493 |
2.5378 |
3.6472 |
1.0832 |
2.7576 |
4.8692 |
3.3890 |
3.1301 |
4.9378 |
2.1492 |
3.5259 |
5.8993 |
3.8670 |
3.8276 |
5.9185 |
3.3952 |
3.9665 |
3.0425 |
| 3.0425 |
5.2587 |
4.2825 |
3.6108 |
5.3587 |
2.4695 |
4.1844 |
6.8746 |
4.9498 |
4.6313 |
6.9155 |
4.2887 |
4.8665 |
| H23 |
2.7584 |
3.6712 |
2.5378 |
3.6045 |
2.1493 |
2.7576 |
3.6472 |
1.0833 |
3.1301 |
4.8692 |
3.3890 |
3.5259 |
4.9378 |
2.1492 |
3.8276 |
5.8993 |
3.8670 |
3.9665 |
5.9185 |
3.3952 |
3.0425 |
3.0425 |
| 3.6108 |
5.2587 |
4.2825 |
4.1844 |
5.3587 |
2.4695 |
4.6313 |
6.8746 |
4.9498 |
4.8665 |
6.9155 |
4.2887 |
| H24 |
2.6862 |
2.4323 |
2.1464 |
4.0970 |
3.1870 |
3.3864 |
5.1899 |
3.6766 |
1.0848 |
4.6309 |
4.0177 |
3.8612 |
6.4528 |
4.7389 |
2.1498 |
6.0113 |
5.0071 |
3.3945 |
6.7986 |
5.3412 |
4.2825 |
5.2587 |
3.6108 |
| 4.2123 |
4.2123 |
4.9440 |
7.3225 |
5.4021 |
2.4738 |
6.6184 |
5.8171 |
4.2898 |
7.8641 |
6.2979 |
| H25 |
2.6862 |
2.4323 |
3.1870 |
2.1464 |
4.0970 |
3.6766 |
3.3864 |
5.1899 |
4.0177 |
1.0848 |
4.6309 |
4.7389 |
3.8612 |
6.4528 |
5.0071 |
2.1498 |
6.0113 |
5.3412 |
3.3945 |
6.7986 |
3.6108 |
4.2825 |
5.2587 |
4.2123 |
| 4.2123 |
5.4021 |
4.9440 |
7.3225 |
5.8171 |
2.4738 |
6.6184 |
6.2979 |
4.2898 |
7.8641 |
| H26 |
2.6862 |
2.4323 |
4.0970 |
3.1870 |
2.1464 |
5.1899 |
3.6766 |
3.3864 |
4.6309 |
4.0177 |
1.0848 |
6.4528 |
4.7389 |
3.8612 |
6.0113 |
5.0071 |
2.1498 |
6.7986 |
5.3412 |
3.3945 |
5.2587 |
3.6108 |
4.2825 |
4.2123 |
4.2123 |
| 7.3225 |
5.4021 |
4.9440 |
6.6184 |
5.8171 |
2.4738 |
7.8641 |
6.2979 |
4.2898 |
| H27 |
4.6908 |
5.4299 |
3.3985 |
4.8920 |
5.4593 |
2.1471 |
5.2174 |
5.1438 |
3.8592 |
5.2547 |
6.8415 |
1.0829 |
5.8933 |
6.3248 |
3.3905 |
5.9288 |
7.7691 |
2.1487 |
6.1849 |
7.5463 |
2.4695 |
5.3587 |
4.1844 |
4.9440 |
5.4021 |
7.3225 |
| 6.4380 |
6.4380 |
4.2878 |
6.4944 |
8.8141 |
2.4774 |
6.9491 |
8.4644 |
| H28 |
4.6908 |
5.4299 |
5.4593 |
3.3985 |
4.8920 |
5.1438 |
2.1471 |
5.2174 |
6.8415 |
3.8592 |
5.2547 |
6.3248 |
1.0829 |
5.8933 |
7.7691 |
3.3905 |
5.9288 |
7.5463 |
2.1487 |
6.1849 |
4.1844 |
2.4695 |
5.3587 |
7.3225 |
4.9440 |
5.4021 |
6.4380 |
| 6.4380 |
8.8141 |
4.2878 |
6.4944 |
8.4644 |
2.4774 |
6.9491 |
| H29 |
4.6908 |
5.4299 |
4.8920 |
5.4593 |
3.3985 |
5.2174 |
5.1438 |
2.1471 |
5.2547 |
6.8415 |
3.8592 |
5.8933 |
6.3248 |
1.0829 |
5.9288 |
7.7691 |
3.3905 |
6.1849 |
7.5463 |
2.1487 |
5.3587 |
4.1844 |
2.4695 |
5.4021 |
7.3225 |
4.9440 |
6.4380 |
6.4380 |
| 6.4944 |
8.8141 |
4.2878 |
6.9491 |
8.4644 |
2.4774 |
| H30 |
4.6548 |
4.6845 |
3.4027 |
5.8588 |
5.2047 |
3.8669 |
6.8302 |
5.1809 |
2.1466 |
6.2650 |
6.2746 |
3.3908 |
8.0018 |
6.1890 |
1.0828 |
7.5244 |
7.1288 |
2.1517 |
8.2930 |
7.1193 |
4.9498 |
6.8746 |
4.6313 |
2.4738 |
5.8171 |
6.6184 |
4.2878 |
8.8141 |
6.4944 |
| 8.0292 |
8.0292 |
2.4808 |
9.2993 |
7.9855 |
| H31 |
4.6548 |
4.6845 |
5.2047 |
3.4027 |
5.8588 |
5.1809 |
3.8669 |
6.8302 |
6.2746 |
2.1466 |
6.2650 |
6.1890 |
3.3908 |
8.0018 |
7.1288 |
1.0828 |
7.5244 |
7.1193 |
2.1517 |
8.2930 |
4.6313 |
4.9498 |
6.8746 |
6.6184 |
2.4738 |
5.8171 |
6.4944 |
4.2878 |
8.8141 |
8.0292 |
| 8.0292 |
7.9855 |
2.4808 |
9.2993 |
| H32 |
4.6548 |
4.6845 |
5.8588 |
5.2047 |
3.4027 |
6.8302 |
5.1809 |
3.8669 |
6.2650 |
6.2746 |
2.1466 |
8.0018 |
6.1890 |
3.3908 |
7.5244 |
7.1288 |
1.0828 |
8.2930 |
7.1193 |
2.1517 |
6.8746 |
4.6313 |
4.9498 |
5.8171 |
6.6184 |
2.4738 |
8.8141 |
6.4944 |
4.2878 |
8.0292 |
8.0292 |
| 9.2993 |
7.9855 |
2.4808 |
| H33 |
5.3967 |
5.8152 |
3.8846 |
6.1618 |
6.0798 |
3.3969 |
6.8444 |
5.7732 |
3.3923 |
6.5134 |
7.4012 |
2.1500 |
7.7866 |
6.8617 |
2.1516 |
7.4981 |
8.2782 |
1.0825 |
8.0540 |
8.0576 |
4.2887 |
6.9155 |
4.8665 |
4.2898 |
6.2979 |
7.8641 |
2.4774 |
8.4644 |
6.9491 |
2.4808 |
7.9855 |
9.2993 |
| 8.9321 |
8.9321 |
| H34 |
5.3967 |
5.8152 |
6.0798 |
3.8846 |
6.1618 |
5.7732 |
3.3969 |
6.8444 |
7.4012 |
3.3923 |
6.5134 |
6.8617 |
2.1500 |
7.7866 |
8.2782 |
2.1516 |
7.4981 |
8.0576 |
1.0825 |
8.0540 |
4.8665 |
4.2887 |
6.9155 |
7.8641 |
4.2898 |
6.2979 |
6.9491 |
2.4774 |
8.4644 |
9.2993 |
2.4808 |
7.9855 |
8.9321 |
| 8.9321 |
| H35 |
5.3967 |
5.8152 |
6.1618 |
6.0798 |
3.8846 |
6.8444 |
5.7732 |
3.3969 |
6.5134 |
7.4012 |
3.3923 |
7.7866 |
6.8617 |
2.1500 |
7.4981 |
8.2782 |
2.1516 |
8.0540 |
8.0576 |
1.0825 |
6.9155 |
4.8665 |
4.2887 |
6.2979 |
7.8641 |
4.2898 |
8.4644 |
6.9491 |
2.4774 |
7.9855 |
9.2993 |
2.4808 |
8.9321 |
8.9321 |
|
Maximum atom distance is 9.2993Å
between atoms H30 and H34.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
122.038 |
|
C1 |
C3 |
C9 |
118.947 |
|
C1 |
C4 |
C7 |
122.038 |
|
C1 |
C4 |
C10 |
118.947 |
|
C1 |
C5 |
C8 |
122.038 |
|
C1 |
C5 |
C11 |
118.947 |
|
C3 |
C1 |
C4 |
111.825 |
|
C3 |
C1 |
C5 |
111.825 |
|
C3 |
C6 |
C12 |
120.381 |
|
C3 |
C9 |
C15 |
120.777 |
|
C4 |
C1 |
C5 |
111.825 |
|
C4 |
C7 |
C13 |
120.381 |
|
C4 |
C10 |
C16 |
120.777 |
|
C5 |
C8 |
C14 |
120.381 |
|
C5 |
C11 |
C17 |
120.777 |
|
C6 |
C3 |
C9 |
118.863 |
|
C6 |
C12 |
C18 |
120.253 |
|
C7 |
C4 |
C10 |
118.863 |
|
C7 |
C13 |
C19 |
120.253 |
|
C8 |
C5 |
C11 |
118.863 |
|
C8 |
C14 |
C20 |
120.253 |
|
C9 |
C15 |
C18 |
119.903 |
|
C10 |
C16 |
C19 |
119.903 |
|
C11 |
C17 |
C20 |
119.903 |
|
C12 |
C18 |
C15 |
119.575 |
|
C13 |
C19 |
C16 |
119.575 |
|
C14 |
C20 |
C17 |
119.575 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
C3 |
107.001 |
|
H2 |
C1 |
C4 |
107.001 |
|
H2 |
C1 |
C5 |
107.001 |
|
C3 |
C6 |
H21 |
119.681 |
|
C3 |
C9 |
H24 |
119.127 |
|
C4 |
C7 |
H22 |
119.681 |
|
C4 |
C10 |
H25 |
119.127 |
|
C5 |
C8 |
H23 |
119.681 |
|
C5 |
C11 |
H26 |
119.127 |
|
C6 |
C12 |
H27 |
119.664 |
|
C7 |
C13 |
H28 |
119.664 |
|
C8 |
C14 |
H29 |
119.664 |
|
C9 |
C15 |
H30 |
119.892 |
|
C10 |
C16 |
H31 |
119.892 |
|
C11 |
C17 |
H32 |
119.892 |
|
C12 |
C5 |
H21 |
26.790 |
|
C12 |
C18 |
H33 |
120.142 |
|
C13 |
C7 |
H22 |
119.829 |
|
C13 |
C19 |
H34 |
120.142 |
|
C14 |
C8 |
H23 |
119.829 |
|
C14 |
C20 |
H35 |
120.142 |
|
C15 |
C9 |
H24 |
120.038 |
|
C15 |
C18 |
H33 |
120.106 |
|
C16 |
C10 |
H25 |
120.038 |
|
C16 |
C19 |
H34 |
120.106 |
|
C17 |
C11 |
H26 |
120.038 |
|
C17 |
C20 |
H35 |
120.106 |
|
C18 |
C12 |
H27 |
119.979 |
|
C18 |
C15 |
H30 |
120.089 |
|
C19 |
C13 |
H28 |
119.979 |
|
C19 |
C16 |
H31 |
120.089 |
|
C20 |
C14 |
H29 |
119.979 |
|
C20 |
C17 |
H32 |
120.089 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.