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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
mPW1PW91/6-311G**
Point group is C3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7455 |
|
0.0000 |
-0.0000 |
0.7455 |
| H2 |
0.0000 |
0.0000 |
1.8416 |
|
0.0000 |
-0.0000 |
1.8416 |
| C3 |
0.0000 |
1.4632 |
0.3280 |
|
1.0201 |
-1.0489 |
0.3280 |
| C4 |
1.2672 |
-0.7316 |
0.3280 |
|
0.3984 |
1.4079 |
0.3280 |
| C5 |
-1.2672 |
-0.7316 |
0.3280 |
|
-1.4185 |
-0.3590 |
0.3280 |
| C6 |
0.7187 |
1.9331 |
-0.7685 |
|
1.8630 |
-0.8848 |
-0.7685 |
| C7 |
1.3148 |
-1.5890 |
-0.7685 |
|
-0.1652 |
2.0558 |
-0.7685 |
| C8 |
-2.0335 |
-0.3442 |
-0.7685 |
|
-1.6977 |
-1.1710 |
-0.7685 |
| C9 |
-0.7715 |
2.3703 |
1.0569 |
|
1.0995 |
-2.2371 |
1.0569 |
| C10 |
2.4384 |
-0.5170 |
1.0569 |
|
1.3876 |
2.0707 |
1.0569 |
| C11 |
-1.6670 |
-1.8532 |
1.0569 |
|
-2.4871 |
0.1664 |
1.0569 |
| C12 |
0.6612 |
3.2751 |
-1.1314 |
|
2.7574 |
-1.8869 |
-1.1314 |
| C13 |
2.5057 |
-2.2102 |
-1.1314 |
|
0.2554 |
3.3314 |
-1.1314 |
| C14 |
-3.1669 |
-1.0649 |
-1.1314 |
|
-3.0128 |
-1.4445 |
-1.1314 |
| C15 |
-0.8277 |
3.7092 |
0.6996 |
|
1.9926 |
-3.2362 |
0.6996 |
| C16 |
3.6261 |
-1.1377 |
0.6996 |
|
1.8063 |
3.3437 |
0.6996 |
| C17 |
-2.7983 |
-2.5714 |
0.6996 |
|
-3.7989 |
-0.1075 |
0.6996 |
| C18 |
-0.1107 |
4.1670 |
-0.4003 |
|
2.8258 |
-3.0645 |
-0.4003 |
| C19 |
3.6641 |
-1.9876 |
-0.4003 |
|
1.2410 |
3.9795 |
-0.4003 |
| C20 |
-3.5534 |
-2.1794 |
-0.4003 |
|
-4.0668 |
-0.9150 |
-0.4003 |
| H21 |
1.3359 |
1.2477 |
-1.3372 |
|
1.8275 |
0.0369 |
-1.3372 |
| H22 |
0.4126 |
-1.7807 |
-1.3372 |
|
-0.9457 |
1.5642 |
-1.3372 |
| H23 |
-1.7484 |
0.5331 |
-1.3372 |
|
-0.8818 |
-1.6012 |
-1.3372 |
| H24 |
-1.3382 |
2.0175 |
1.9125 |
|
0.4472 |
-2.3792 |
1.9125 |
| H25 |
2.4162 |
0.1501 |
1.9125 |
|
1.8369 |
1.5769 |
1.9125 |
| H26 |
-1.0781 |
-2.1676 |
1.9125 |
|
-2.2841 |
0.8023 |
1.9125 |
| H27 |
1.2286 |
3.6228 |
-1.9871 |
|
3.4065 |
-1.7406 |
-1.9871 |
| H28 |
2.5231 |
-2.8754 |
-1.9871 |
|
-0.1959 |
3.8204 |
-1.9871 |
| H29 |
-3.7517 |
-0.7474 |
-1.9871 |
|
-3.2106 |
-2.0798 |
-1.9871 |
| H30 |
-1.4295 |
4.3977 |
1.2816 |
|
2.0412 |
-4.1493 |
1.2816 |
| H31 |
4.5232 |
-0.9608 |
1.2816 |
|
2.5728 |
3.8423 |
1.2816 |
| H32 |
-3.0937 |
-3.4368 |
1.2816 |
|
-4.6140 |
0.3069 |
1.2816 |
| H33 |
-0.1503 |
5.2129 |
-0.6809 |
|
3.5266 |
-3.8419 |
-0.6809 |
| H34 |
4.5897 |
-2.4763 |
-0.6809 |
|
1.5639 |
4.9751 |
-0.6809 |
| H35 |
-4.4394 |
-2.7367 |
-0.6809 |
|
-5.0905 |
-1.1332 |
-0.6809 |
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 |
|
1.0961 |
1.5216 |
1.5216 |
1.5216 |
2.5585 |
2.5585 |
2.5585 |
2.5120 |
2.5120 |
2.5120 |
3.8323 |
3.8323 |
3.8323 |
3.8007 |
3.8007 |
3.8007 |
4.3231 |
4.3231 |
4.3231 |
2.7711 |
2.7711 |
2.7711 |
2.6875 |
2.6875 |
2.6875 |
4.7011 |
4.7011 |
4.7011 |
4.6551 |
4.6551 |
4.6551 |
5.4066 |
5.4066 |
5.4066 |
| H2 |
1.0961 |
| 2.1052 |
2.1052 |
2.1052 |
3.3266 |
3.3266 |
3.3266 |
2.6132 |
2.6132 |
2.6132 |
4.4724 |
4.4724 |
4.4724 |
3.9683 |
3.9683 |
3.9683 |
4.7331 |
4.7331 |
4.7331 |
3.6669 |
3.6669 |
3.6669 |
2.4219 |
2.4219 |
2.4219 |
5.4123 |
5.4123 |
5.4123 |
4.6579 |
4.6579 |
4.6579 |
5.7931 |
5.7931 |
5.7931 |
| C3 |
1.5216 |
2.1052 |
| 2.5343 |
2.5343 |
1.3928 |
3.4995 |
2.9333 |
1.3962 |
3.2247 |
3.7827 |
2.4187 |
4.6800 |
4.3070 |
2.4223 |
4.4779 |
4.9241 |
2.8024 |
5.0857 |
5.1406 |
2.1457 |
3.6696 |
2.5875 |
2.1467 |
3.1738 |
4.1055 |
3.3960 |
5.5271 |
4.9317 |
3.4006 |
5.2197 |
5.8729 |
3.8860 |
6.1321 |
6.1939 |
| C4 |
1.5216 |
2.1052 |
2.5343 |
| 2.5343 |
2.9333 |
1.3928 |
3.4995 |
3.7827 |
1.3962 |
3.2247 |
4.3070 |
2.4187 |
4.6800 |
4.9241 |
2.4223 |
4.4779 |
5.1406 |
2.8024 |
5.0857 |
2.5875 |
2.1457 |
3.6696 |
4.1055 |
2.1467 |
3.1738 |
4.9317 |
3.3960 |
5.5271 |
5.8729 |
3.4006 |
5.2197 |
6.1939 |
3.8860 |
6.1321 |
| C5 |
1.5216 |
2.1052 |
2.5343 |
2.5343 |
| 3.4995 |
2.9333 |
1.3928 |
3.2247 |
3.7827 |
1.3962 |
4.6800 |
4.3070 |
2.4187 |
4.4779 |
4.9241 |
2.4223 |
5.0857 |
5.1406 |
2.8024 |
3.6696 |
2.5875 |
2.1457 |
3.1738 |
4.1055 |
2.1467 |
5.5271 |
4.9317 |
3.3960 |
5.2197 |
5.8729 |
3.4006 |
6.1321 |
6.1939 |
3.8860 |
| C6 |
2.5585 |
3.3266 |
1.3928 |
2.9333 |
3.4995 |
| 3.5722 |
3.5722 |
2.3966 |
3.5062 |
4.8333 |
1.3913 |
4.5268 |
4.9212 |
2.7751 |
4.4765 |
5.9005 |
2.4112 |
4.9177 |
5.9413 |
1.0836 |
3.7696 |
2.8931 |
3.3801 |
3.6398 |
5.2184 |
2.1447 |
5.2785 |
5.3530 |
3.8590 |
5.2012 |
6.8974 |
3.3941 |
5.8682 |
6.9585 |
| C7 |
2.5585 |
3.3266 |
3.4995 |
1.3928 |
2.9333 |
3.5722 |
| 3.5722 |
4.8333 |
2.3966 |
3.5062 |
4.9212 |
1.3913 |
4.5268 |
5.9005 |
2.7751 |
4.4765 |
5.9413 |
2.4112 |
4.9177 |
2.8931 |
1.0836 |
3.7696 |
5.2184 |
3.3801 |
3.6398 |
5.3530 |
2.1447 |
5.2785 |
6.8974 |
3.8589 |
5.2012 |
6.9585 |
3.3941 |
5.8682 |
| C8 |
2.5585 |
3.3266 |
2.9333 |
3.4995 |
1.3928 |
3.5722 |
3.5722 |
| 3.5062 |
4.8333 |
2.3966 |
4.5268 |
4.9212 |
1.3913 |
4.4765 |
5.9005 |
2.7751 |
4.9177 |
5.9413 |
2.4112 |
3.7696 |
2.8931 |
1.0836 |
3.6398 |
5.2184 |
3.3801 |
5.2785 |
5.3530 |
2.1447 |
5.2012 |
6.8974 |
3.8590 |
5.8681 |
6.9585 |
3.3941 |
| C9 |
2.5120 |
2.6132 |
1.3962 |
3.7827 |
3.2247 |
2.3966 |
4.8333 |
3.5062 |
| 4.3174 |
4.3174 |
2.7677 |
6.0423 |
4.7252 |
1.3869 |
5.6367 |
5.3532 |
2.4059 |
6.3866 |
5.5283 |
3.3813 |
4.9360 |
3.1720 |
1.0852 |
3.9777 |
4.6280 |
3.8516 |
6.9020 |
5.2790 |
2.1433 |
6.2594 |
6.2582 |
3.3892 |
7.4331 |
6.5234 |
| C10 |
2.5120 |
2.6132 |
3.2247 |
1.3962 |
3.7827 |
3.5062 |
2.3966 |
4.8333 |
4.3174 |
| 4.3174 |
4.7252 |
2.7677 |
6.0423 |
5.3532 |
1.3869 |
5.6367 |
5.5283 |
2.4059 |
6.3866 |
3.1720 |
3.3813 |
4.9360 |
4.6280 |
1.0852 |
3.9777 |
5.2790 |
3.8516 |
6.9020 |
6.2582 |
2.1433 |
6.2594 |
6.5234 |
3.3892 |
7.4331 |
| C11 |
2.5120 |
2.6132 |
3.7827 |
3.2247 |
1.3962 |
4.8333 |
3.5062 |
2.3966 |
4.3174 |
4.3174 |
| 6.0423 |
4.7252 |
2.7677 |
5.6367 |
5.3532 |
1.3869 |
6.3866 |
5.5283 |
2.4059 |
4.9360 |
3.1720 |
3.3813 |
3.9777 |
4.6280 |
1.0852 |
6.9020 |
5.2790 |
3.8516 |
6.2594 |
6.2582 |
2.1433 |
7.4331 |
6.5234 |
3.3892 |
| C12 |
3.8323 |
4.4724 |
2.4187 |
4.3070 |
4.6800 |
1.3913 |
4.9212 |
4.5268 |
2.7677 |
4.7252 |
6.0423 |
| 5.7871 |
5.7871 |
2.3997 |
5.6228 |
7.0359 |
1.3878 |
6.1031 |
6.9317 |
2.1466 |
5.0661 |
3.6561 |
3.8529 |
4.7022 |
6.4741 |
1.0839 |
6.4828 |
6.0321 |
3.3844 |
6.2194 |
8.0605 |
2.1487 |
6.9795 |
7.8968 |
| C13 |
3.8323 |
4.4724 |
4.6800 |
2.4187 |
4.3070 |
4.5268 |
1.3913 |
4.9212 |
6.0423 |
2.7677 |
4.7252 |
5.7871 |
| 5.7871 |
7.0359 |
2.3997 |
5.6228 |
6.9317 |
1.3878 |
6.1031 |
3.6561 |
2.1466 |
5.0661 |
6.4741 |
3.8529 |
4.7022 |
6.0321 |
1.0839 |
6.4828 |
8.0605 |
3.3844 |
6.2194 |
7.8968 |
2.1487 |
6.9795 |
| C14 |
3.8323 |
4.4724 |
4.3070 |
4.6800 |
2.4187 |
4.9212 |
4.5268 |
1.3913 |
4.7252 |
6.0423 |
2.7677 |
5.7871 |
5.7871 |
| 5.6228 |
7.0359 |
2.3997 |
6.1031 |
6.9317 |
1.3878 |
5.0661 |
3.6561 |
2.1466 |
4.7022 |
6.4741 |
3.8529 |
6.4828 |
6.0321 |
1.0839 |
6.2194 |
8.0605 |
3.3844 |
6.9795 |
7.8968 |
2.1487 |
| C15 |
3.8007 |
3.9683 |
2.4223 |
4.9241 |
4.4779 |
2.7751 |
5.9005 |
4.4765 |
1.3869 |
5.3532 |
5.6367 |
2.3997 |
7.0359 |
5.6228 |
| 6.5825 |
6.5825 |
1.3906 |
7.3376 |
6.5813 |
3.8586 |
5.9855 |
3.8838 |
2.1432 |
4.9660 |
6.0058 |
3.3844 |
7.8615 |
5.9690 |
1.0839 |
7.1260 |
7.5192 |
2.1508 |
8.3375 |
7.5165 |
| C16 |
3.8007 |
3.9683 |
4.4779 |
2.4223 |
4.9241 |
4.4765 |
2.7751 |
5.9005 |
5.6367 |
1.3869 |
5.3532 |
5.6228 |
2.3997 |
7.0359 |
6.5825 |
| 6.5825 |
6.5813 |
1.3906 |
7.3376 |
3.8838 |
3.8586 |
5.9855 |
6.0058 |
2.1432 |
4.9660 |
5.9690 |
3.3844 |
7.8615 |
7.5192 |
1.0839 |
7.1260 |
7.5165 |
2.1508 |
8.3375 |
| C17 |
3.8007 |
3.9683 |
4.9241 |
4.4779 |
2.4223 |
5.9005 |
4.4765 |
2.7751 |
5.3532 |
5.6367 |
1.3869 |
7.0359 |
5.6228 |
2.3997 |
6.5825 |
6.5825 |
| 7.3376 |
6.5813 |
1.3906 |
5.9855 |
3.8838 |
3.8586 |
4.9660 |
6.0058 |
2.1432 |
7.8615 |
5.9690 |
3.3844 |
7.1260 |
7.5192 |
1.0839 |
8.3375 |
7.5165 |
2.1508 |
| C18 |
4.3231 |
4.7331 |
2.8024 |
5.1406 |
5.0857 |
2.4112 |
5.9413 |
4.9177 |
2.4059 |
5.5283 |
6.3866 |
1.3878 |
6.9317 |
6.1031 |
1.3906 |
6.5813 |
7.3376 |
| 7.2200 |
7.2200 |
3.3901 |
6.0438 |
4.0945 |
3.3876 |
5.2792 |
6.8126 |
2.1466 |
7.6844 |
6.3187 |
2.1497 |
7.1132 |
8.3394 |
1.0836 |
8.1428 |
8.1533 |
| C19 |
4.3231 |
4.7331 |
5.0857 |
2.8024 |
5.1406 |
4.9177 |
2.4112 |
5.9413 |
6.3866 |
2.4059 |
5.5283 |
6.1031 |
1.3878 |
6.9317 |
7.3376 |
1.3906 |
6.5813 |
7.2200 |
| 7.2200 |
4.0946 |
3.3901 |
6.0438 |
6.8126 |
3.3876 |
5.2792 |
6.3187 |
2.1466 |
7.6844 |
8.3394 |
2.1497 |
7.1132 |
8.1533 |
1.0836 |
8.1428 |
| C20 |
4.3231 |
4.7331 |
5.1406 |
5.0857 |
2.8024 |
5.9413 |
4.9177 |
2.4112 |
5.5283 |
6.3866 |
2.4059 |
6.9317 |
6.1031 |
1.3878 |
6.5813 |
7.3376 |
1.3906 |
7.2200 |
7.2200 |
| 6.0438 |
4.0945 |
3.3901 |
5.2792 |
6.8126 |
3.3876 |
7.6844 |
6.3187 |
2.1466 |
7.1132 |
8.3394 |
2.1497 |
8.1428 |
8.1533 |
1.0836 |
| H21 |
2.7711 |
3.6669 |
2.1457 |
2.5875 |
3.6696 |
1.0836 |
2.8931 |
3.7696 |
3.3813 |
3.1720 |
4.9360 |
2.1466 |
3.6561 |
5.0661 |
3.8586 |
3.8838 |
5.9855 |
3.3901 |
4.0946 |
6.0438 |
| 3.1660 |
3.1660 |
4.2782 |
3.5961 |
5.2964 |
2.4647 |
4.3395 |
5.5033 |
4.9425 |
4.6792 |
6.9587 |
4.2852 |
4.9885 |
7.0469 |
| H22 |
2.7711 |
3.6669 |
3.6696 |
2.1457 |
2.5875 |
3.7696 |
1.0836 |
2.8931 |
4.9360 |
3.3813 |
3.1720 |
5.0661 |
2.1466 |
3.6561 |
5.9855 |
3.8586 |
3.8838 |
6.0438 |
3.3901 |
4.0945 |
3.1660 |
| 3.1660 |
5.2964 |
4.2782 |
3.5961 |
5.5033 |
2.4647 |
4.3395 |
6.9587 |
4.9425 |
4.6792 |
7.0469 |
4.2852 |
4.9885 |
| H23 |
2.7711 |
3.6669 |
2.5875 |
3.6696 |
2.1457 |
2.8931 |
3.7696 |
1.0836 |
3.1720 |
4.9360 |
3.3813 |
3.6561 |
5.0661 |
2.1466 |
3.8838 |
5.9855 |
3.8586 |
4.0945 |
6.0438 |
3.3901 |
3.1660 |
3.1660 |
| 3.5961 |
5.2964 |
4.2782 |
4.3395 |
5.5033 |
2.4648 |
4.6792 |
6.9587 |
4.9425 |
4.9885 |
7.0469 |
4.2852 |
| H24 |
2.6875 |
2.4219 |
2.1467 |
4.1055 |
3.1738 |
3.3801 |
5.2184 |
3.6398 |
1.0852 |
4.6280 |
3.9777 |
3.8529 |
6.4741 |
4.7022 |
2.1432 |
6.0058 |
4.9660 |
3.3876 |
6.8126 |
5.2792 |
4.2782 |
5.2964 |
3.5961 |
| 4.1931 |
4.1931 |
4.9368 |
7.3522 |
5.3550 |
2.4641 |
6.6049 |
5.7645 |
4.2834 |
7.8777 |
6.2406 |
| H25 |
2.6875 |
2.4219 |
3.1738 |
2.1467 |
4.1055 |
3.6398 |
3.3801 |
5.2184 |
3.9777 |
1.0852 |
4.6280 |
4.7022 |
3.8529 |
6.4741 |
4.9660 |
2.1432 |
6.0058 |
5.2792 |
3.3876 |
6.8126 |
3.5961 |
4.2782 |
5.2964 |
4.1931 |
| 4.1931 |
5.3550 |
4.9368 |
7.3522 |
5.7645 |
2.4641 |
6.6049 |
6.2406 |
4.2834 |
7.8777 |
| H26 |
2.6875 |
2.4219 |
4.1055 |
3.1738 |
2.1467 |
5.2184 |
3.6398 |
3.3801 |
4.6280 |
3.9777 |
1.0852 |
6.4741 |
4.7022 |
3.8529 |
6.0058 |
4.9660 |
2.1432 |
6.8126 |
5.2792 |
3.3876 |
5.2964 |
3.5961 |
4.2782 |
4.1931 |
4.1931 |
| 7.3522 |
5.3550 |
4.9368 |
6.6049 |
5.7645 |
2.4641 |
7.8777 |
6.2406 |
4.2834 |
| H27 |
4.7011 |
5.4123 |
3.3960 |
4.9317 |
5.5271 |
2.1447 |
5.3530 |
5.2785 |
3.8516 |
5.2790 |
6.9020 |
1.0839 |
6.0321 |
6.4828 |
3.3844 |
5.9690 |
7.8615 |
2.1466 |
6.3187 |
7.6844 |
2.4647 |
5.5033 |
4.3395 |
4.9368 |
5.3550 |
7.3522 |
| 6.6258 |
6.6258 |
4.2837 |
6.5229 |
8.8997 |
2.4771 |
7.0853 |
8.6182 |
| H28 |
4.7011 |
5.4123 |
5.5271 |
3.3960 |
4.9317 |
5.2785 |
2.1447 |
5.3530 |
6.9020 |
3.8516 |
5.2790 |
6.4828 |
1.0839 |
6.0321 |
7.8615 |
3.3844 |
5.9690 |
7.6844 |
2.1466 |
6.3187 |
4.3395 |
2.4647 |
5.5033 |
7.3522 |
4.9368 |
5.3550 |
6.6258 |
| 6.6258 |
8.8997 |
4.2837 |
6.5229 |
8.6182 |
2.4771 |
7.0853 |
| H29 |
4.7011 |
5.4123 |
4.9317 |
5.5271 |
3.3960 |
5.3530 |
5.2785 |
2.1447 |
5.2790 |
6.9020 |
3.8516 |
6.0321 |
6.4828 |
1.0839 |
5.9690 |
7.8615 |
3.3844 |
6.3187 |
7.6844 |
2.1466 |
5.5033 |
4.3395 |
2.4648 |
5.3550 |
7.3522 |
4.9368 |
6.6258 |
6.6258 |
| 6.5229 |
8.8997 |
4.2837 |
7.0853 |
8.6182 |
2.4771 |
| H30 |
4.6551 |
4.6579 |
3.4006 |
5.8729 |
5.2197 |
3.8590 |
6.8974 |
5.2012 |
2.1433 |
6.2582 |
6.2594 |
3.3844 |
8.0605 |
6.2194 |
1.0839 |
7.5192 |
7.1260 |
2.1497 |
8.3394 |
7.1132 |
4.9425 |
6.9587 |
4.6792 |
2.4641 |
5.7645 |
6.6049 |
4.2837 |
8.8997 |
6.5229 |
| 8.0093 |
8.0093 |
2.4804 |
9.3452 |
7.9881 |
| H31 |
4.6551 |
4.6579 |
5.2197 |
3.4006 |
5.8729 |
5.2012 |
3.8589 |
6.8974 |
6.2594 |
2.1433 |
6.2582 |
6.2194 |
3.3844 |
8.0605 |
7.1260 |
1.0839 |
7.5192 |
7.1132 |
2.1497 |
8.3394 |
4.6792 |
4.9425 |
6.9587 |
6.6049 |
2.4641 |
5.7645 |
6.5229 |
4.2837 |
8.8997 |
8.0093 |
| 8.0093 |
7.9881 |
2.4804 |
9.3452 |
| H32 |
4.6551 |
4.6579 |
5.8729 |
5.2197 |
3.4006 |
6.8974 |
5.2012 |
3.8590 |
6.2582 |
6.2594 |
2.1433 |
8.0605 |
6.2194 |
3.3844 |
7.5192 |
7.1260 |
1.0839 |
8.3394 |
7.1132 |
2.1497 |
6.9587 |
4.6792 |
4.9425 |
5.7645 |
6.6049 |
2.4641 |
8.8997 |
6.5229 |
4.2837 |
8.0093 |
8.0093 |
| 9.3452 |
7.9881 |
2.4804 |
| H33 |
5.4066 |
5.7931 |
3.8860 |
6.1939 |
6.1321 |
3.3941 |
6.9585 |
5.8681 |
3.3892 |
6.5234 |
7.4331 |
2.1487 |
7.8968 |
6.9795 |
2.1508 |
7.5165 |
8.3375 |
1.0836 |
8.1533 |
8.1428 |
4.2852 |
7.0469 |
4.9885 |
4.2834 |
6.2406 |
7.8777 |
2.4771 |
8.6182 |
7.0853 |
2.4804 |
7.9881 |
9.3452 |
| 9.0328 |
9.0328 |
| H34 |
5.4066 |
5.7931 |
6.1321 |
3.8860 |
6.1939 |
5.8682 |
3.3941 |
6.9585 |
7.4331 |
3.3892 |
6.5234 |
6.9795 |
2.1487 |
7.8968 |
8.3375 |
2.1508 |
7.5165 |
8.1428 |
1.0836 |
8.1533 |
4.9885 |
4.2852 |
7.0469 |
7.8777 |
4.2834 |
6.2406 |
7.0853 |
2.4771 |
8.6182 |
9.3452 |
2.4804 |
7.9881 |
9.0328 |
| 9.0328 |
| H35 |
5.4066 |
5.7931 |
6.1939 |
6.1321 |
3.8860 |
6.9585 |
5.8682 |
3.3941 |
6.5234 |
7.4331 |
3.3892 |
7.8968 |
6.9795 |
2.1487 |
7.5165 |
8.3375 |
2.1508 |
8.1533 |
8.1428 |
1.0836 |
7.0469 |
4.9885 |
4.2852 |
6.2406 |
7.8777 |
4.2834 |
8.6182 |
7.0853 |
2.4771 |
7.9881 |
9.3452 |
2.4804 |
9.0328 |
9.0328 |
|
Maximum atom distance is 9.3452Å
between atoms H32 and H33.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
122.717 |
|
C1 |
C3 |
C9 |
118.785 |
|
C1 |
C4 |
C7 |
122.717 |
|
C1 |
C4 |
C10 |
118.785 |
|
C1 |
C5 |
C8 |
122.717 |
|
C1 |
C5 |
C11 |
118.785 |
|
C3 |
C1 |
C4 |
112.773 |
|
C3 |
C1 |
C5 |
112.773 |
|
C3 |
C6 |
C12 |
120.631 |
|
C3 |
C9 |
C15 |
121.007 |
|
C4 |
C1 |
C5 |
112.773 |
|
C4 |
C7 |
C13 |
120.631 |
|
C4 |
C10 |
C16 |
121.007 |
|
C5 |
C8 |
C14 |
120.631 |
|
C5 |
C11 |
C17 |
121.007 |
|
C6 |
C3 |
C9 |
118.486 |
|
C6 |
C12 |
C18 |
120.360 |
|
C7 |
C4 |
C10 |
118.486 |
|
C7 |
C13 |
C19 |
120.360 |
|
C8 |
C5 |
C11 |
118.486 |
|
C8 |
C14 |
C20 |
120.360 |
|
C9 |
C15 |
C18 |
120.048 |
|
C10 |
C16 |
C19 |
120.048 |
|
C11 |
C17 |
C20 |
120.048 |
|
C12 |
C18 |
C15 |
119.467 |
|
C13 |
C19 |
C16 |
119.467 |
|
C14 |
C20 |
C17 |
119.467 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
C3 |
105.924 |
|
H2 |
C1 |
C4 |
105.924 |
|
H2 |
C1 |
C5 |
105.924 |
|
C3 |
C6 |
H21 |
119.579 |
|
C3 |
C9 |
H24 |
119.270 |
|
C4 |
C7 |
H22 |
119.579 |
|
C4 |
C10 |
H25 |
119.270 |
|
C5 |
C8 |
H23 |
119.579 |
|
C5 |
C11 |
H26 |
119.270 |
|
C6 |
C12 |
H27 |
119.582 |
|
C7 |
C13 |
H28 |
119.582 |
|
C8 |
C14 |
H29 |
119.582 |
|
C9 |
C15 |
H30 |
119.830 |
|
C10 |
C16 |
H31 |
119.830 |
|
C11 |
C17 |
H32 |
119.830 |
|
C12 |
C5 |
H21 |
26.419 |
|
C12 |
C18 |
H33 |
120.282 |
|
C13 |
C7 |
H22 |
119.787 |
|
C13 |
C19 |
H34 |
120.282 |
|
C14 |
C8 |
H23 |
119.787 |
|
C14 |
C20 |
H35 |
120.282 |
|
C15 |
C9 |
H24 |
119.723 |
|
C15 |
C18 |
H33 |
120.250 |
|
C16 |
C10 |
H25 |
119.723 |
|
C16 |
C19 |
H34 |
120.250 |
|
C17 |
C11 |
H26 |
119.723 |
|
C17 |
C20 |
H35 |
120.250 |
|
C18 |
C12 |
H27 |
120.058 |
|
C18 |
C15 |
H30 |
120.121 |
|
C19 |
C13 |
H28 |
120.058 |
|
C19 |
C16 |
H31 |
120.121 |
|
C20 |
C14 |
H29 |
120.058 |
|
C20 |
C17 |
H32 |
120.121 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.