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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
B3LYP/CEP-121G*
Point group is C3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7447 |
|
-0.0000 |
0.0000 |
0.7447 |
| H2 |
0.0000 |
0.0000 |
1.8448 |
|
-0.0000 |
0.0000 |
1.8448 |
| C3 |
0.0000 |
1.4827 |
0.3259 |
|
0.8115 |
-1.2409 |
0.3259 |
| C4 |
1.2841 |
-0.7414 |
0.3259 |
|
0.6689 |
1.3233 |
0.3259 |
| C5 |
-1.2841 |
-0.7414 |
0.3259 |
|
-1.4804 |
-0.0823 |
0.3259 |
| C6 |
0.6803 |
1.9527 |
-0.8130 |
|
1.6381 |
-1.2620 |
-0.8130 |
| C7 |
1.3510 |
-1.5655 |
-0.8130 |
|
0.2738 |
2.0496 |
-0.8130 |
| C8 |
-2.0313 |
-0.3872 |
-0.8130 |
|
-1.9120 |
-0.7877 |
-0.8130 |
| C9 |
-0.7328 |
2.4074 |
1.0991 |
|
0.7043 |
-2.4159 |
1.0991 |
| C10 |
2.4513 |
-0.5691 |
1.0991 |
|
1.7401 |
1.8179 |
1.0991 |
| C11 |
-1.7185 |
-1.8383 |
1.0991 |
|
-2.4444 |
0.5980 |
1.0991 |
| C12 |
0.6239 |
3.3115 |
-1.1746 |
|
2.3346 |
-2.4300 |
-1.1746 |
| C13 |
2.5559 |
-2.1961 |
-1.1746 |
|
0.9371 |
3.2368 |
-1.1746 |
| C14 |
-3.1798 |
-1.1154 |
-1.1746 |
|
-3.2717 |
-0.8068 |
-1.1746 |
| C15 |
-0.7894 |
3.7641 |
0.7449 |
|
1.3995 |
-3.5823 |
0.7449 |
| C16 |
3.6545 |
-1.1985 |
0.7449 |
|
2.4026 |
3.0032 |
0.7449 |
| C17 |
-2.8652 |
-2.5657 |
0.7449 |
|
-3.8022 |
0.5792 |
0.7449 |
| C18 |
-0.1100 |
4.2226 |
-0.3984 |
|
2.2190 |
-3.5942 |
-0.3984 |
| C19 |
3.7119 |
-2.0161 |
-0.3984 |
|
2.0032 |
3.7188 |
-0.3984 |
| C20 |
-3.6019 |
-2.2065 |
-0.3984 |
|
-4.2222 |
-0.1246 |
-0.3984 |
| H21 |
1.2655 |
1.2617 |
-1.4164 |
|
1.7496 |
-0.3633 |
-1.4164 |
| H22 |
0.4599 |
-1.7268 |
-1.4164 |
|
-0.5602 |
1.6969 |
-1.4164 |
| H23 |
-1.7254 |
0.4651 |
-1.4164 |
|
-1.1895 |
-1.3336 |
-1.4164 |
| H24 |
-1.2673 |
2.0602 |
1.9840 |
|
0.0669 |
-2.4179 |
1.9840 |
| H25 |
2.4179 |
0.0674 |
1.9840 |
|
2.0605 |
1.2669 |
1.9840 |
| H26 |
-1.1505 |
-2.1277 |
1.9840 |
|
-2.1274 |
1.1510 |
1.9840 |
| H27 |
1.1599 |
3.6540 |
-2.0593 |
|
2.9706 |
-2.4233 |
-2.0593 |
| H28 |
2.5845 |
-2.8315 |
-2.0593 |
|
0.6133 |
3.7843 |
-2.0593 |
| H29 |
-3.7444 |
-0.8225 |
-2.0593 |
|
-3.5840 |
-1.3610 |
-2.0593 |
| H30 |
-1.3586 |
4.4604 |
1.3600 |
|
1.3042 |
-4.4766 |
1.3600 |
| H31 |
4.5421 |
-1.0536 |
1.3600 |
|
3.2248 |
3.3677 |
1.3600 |
| H32 |
-3.1835 |
-3.4068 |
1.3600 |
|
-4.5289 |
1.1089 |
1.3600 |
| H33 |
-0.1492 |
5.2753 |
-0.6757 |
|
2.7624 |
-4.4967 |
-0.6757 |
| H34 |
4.6431 |
-2.5084 |
-0.6757 |
|
2.5130 |
4.6406 |
-0.6757 |
| H35 |
-4.4939 |
-2.7668 |
-0.6757 |
|
-5.2754 |
-0.1439 |
-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 |
|
1.1001 |
1.5407 |
1.5407 |
1.5407 |
2.5889 |
2.5889 |
2.5889 |
2.5413 |
2.5413 |
2.5413 |
3.8780 |
3.8780 |
3.8780 |
3.8460 |
3.8460 |
3.8460 |
4.3759 |
4.3759 |
4.3759 |
2.8042 |
2.8042 |
2.8042 |
2.7178 |
2.7178 |
2.7178 |
4.7497 |
4.7497 |
4.7497 |
4.7031 |
4.7031 |
4.7031 |
5.4652 |
5.4652 |
5.4652 |
| H2 |
1.1001 |
| 2.1226 |
2.1226 |
2.1226 |
3.3675 |
3.3675 |
3.3675 |
2.6247 |
2.6247 |
2.6247 |
4.5246 |
4.5246 |
4.5246 |
4.0002 |
4.0002 |
4.0002 |
4.7827 |
4.7827 |
4.7827 |
3.7187 |
3.7187 |
3.7187 |
2.4228 |
2.4228 |
2.4228 |
5.4717 |
5.4717 |
5.4717 |
4.6878 |
4.6878 |
4.6878 |
5.8484 |
5.8484 |
5.8484 |
| C3 |
1.5407 |
2.1226 |
| 2.5682 |
2.5682 |
1.4074 |
3.5234 |
2.9866 |
1.4106 |
3.2889 |
3.8184 |
2.4465 |
4.7241 |
4.3718 |
2.4502 |
4.5519 |
4.9774 |
2.8361 |
5.1521 |
5.2066 |
2.1647 |
3.6808 |
2.6548 |
2.1654 |
3.2555 |
4.1362 |
3.4277 |
5.5661 |
5.0024 |
3.4324 |
5.3041 |
5.9255 |
3.9254 |
6.2041 |
6.2656 |
| C4 |
1.5407 |
2.1226 |
2.5682 |
| 2.5682 |
2.9866 |
1.4074 |
3.5234 |
3.8184 |
1.4106 |
3.2888 |
4.3718 |
2.4465 |
4.7241 |
4.9774 |
2.4502 |
4.5519 |
5.2066 |
2.8361 |
5.1521 |
2.6548 |
2.1647 |
3.6808 |
4.1362 |
2.1654 |
3.2555 |
5.0024 |
3.4277 |
5.5661 |
5.9255 |
3.4324 |
5.3041 |
6.2656 |
3.9254 |
6.2041 |
| C5 |
1.5407 |
2.1226 |
2.5682 |
2.5682 |
| 3.5234 |
2.9866 |
1.4074 |
3.2889 |
3.8184 |
1.4106 |
4.7241 |
4.3718 |
2.4465 |
4.5519 |
4.9774 |
2.4502 |
5.1521 |
5.2066 |
2.8361 |
3.6808 |
2.6548 |
2.1647 |
3.2555 |
4.1362 |
2.1654 |
5.5661 |
5.0024 |
3.4277 |
5.3041 |
5.9255 |
3.4324 |
6.2041 |
6.2656 |
3.9254 |
| C6 |
2.5889 |
3.3675 |
1.4074 |
2.9866 |
3.5234 |
| 3.5816 |
3.5816 |
2.4207 |
3.6266 |
4.8767 |
1.4072 |
4.5674 |
4.9441 |
2.8050 |
4.6047 |
5.9509 |
2.4390 |
5.0114 |
5.9840 |
1.0881 |
3.7351 |
2.8921 |
3.4100 |
3.7943 |
5.2749 |
2.1628 |
5.2980 |
5.3696 |
3.8945 |
5.3548 |
6.9552 |
3.4272 |
5.9686 |
7.0047 |
| C7 |
2.5889 |
3.3675 |
3.5234 |
1.4074 |
2.9866 |
3.5816 |
| 3.5816 |
4.8767 |
2.4207 |
3.6266 |
4.9441 |
1.4072 |
4.5674 |
5.9509 |
2.8050 |
4.6047 |
5.9840 |
2.4390 |
5.0114 |
2.8921 |
1.0881 |
3.7351 |
5.2749 |
3.4100 |
3.7943 |
5.3696 |
2.1628 |
5.2980 |
6.9552 |
3.8945 |
5.3548 |
7.0047 |
3.4272 |
5.9686 |
| C8 |
2.5889 |
3.3675 |
2.9866 |
3.5234 |
1.4074 |
3.5816 |
3.5816 |
| 3.6266 |
4.8767 |
2.4207 |
4.5674 |
4.9441 |
1.4072 |
4.6047 |
5.9509 |
2.8050 |
5.0114 |
5.9840 |
2.4390 |
3.7351 |
2.8921 |
1.0881 |
3.7943 |
5.2749 |
3.4100 |
5.2980 |
5.3696 |
2.1628 |
5.3548 |
6.9552 |
3.8945 |
5.9686 |
7.0047 |
3.4272 |
| C9 |
2.5413 |
2.6247 |
1.4106 |
3.8184 |
3.2889 |
2.4207 |
4.8767 |
3.6266 |
| 4.3587 |
4.3587 |
2.7978 |
6.0973 |
4.8547 |
1.4033 |
5.6900 |
5.4226 |
2.4341 |
6.4470 |
5.6358 |
3.4107 |
4.9841 |
3.3295 |
1.0906 |
4.0231 |
4.6395 |
3.8873 |
6.9589 |
5.4293 |
2.1620 |
6.3144 |
6.3150 |
3.4227 |
7.4977 |
6.6384 |
| C10 |
2.5413 |
2.6247 |
3.2889 |
1.4106 |
3.8184 |
3.6266 |
2.4207 |
4.8767 |
4.3587 |
| 4.3587 |
4.8547 |
2.7978 |
6.0973 |
5.4226 |
1.4033 |
5.6900 |
5.6358 |
2.4341 |
6.4470 |
3.3295 |
3.4107 |
4.9841 |
4.6395 |
1.0906 |
4.0231 |
5.4293 |
3.8873 |
6.9589 |
6.3150 |
2.1620 |
6.3144 |
6.6384 |
3.4227 |
7.4977 |
| C11 |
2.5413 |
2.6247 |
3.8184 |
3.2888 |
1.4106 |
4.8767 |
3.6266 |
2.4207 |
4.3587 |
4.3587 |
| 6.0973 |
4.8547 |
2.7978 |
5.6900 |
5.4226 |
1.4033 |
6.4470 |
5.6358 |
2.4341 |
4.9841 |
3.3295 |
3.4107 |
4.0231 |
4.6395 |
1.0906 |
6.9589 |
5.4293 |
3.8873 |
6.3144 |
6.3150 |
2.1620 |
7.4977 |
6.6384 |
3.4227 |
| C12 |
3.8780 |
4.5246 |
2.4465 |
4.3718 |
4.7241 |
1.4072 |
4.9441 |
4.5674 |
2.7978 |
4.8547 |
6.0973 |
| 5.8365 |
5.8365 |
2.4263 |
5.7627 |
7.0992 |
1.4041 |
6.2065 |
6.9934 |
2.1614 |
5.0467 |
3.6986 |
3.8884 |
4.8702 |
6.5353 |
1.0896 |
6.5087 |
6.0790 |
3.4168 |
6.3899 |
8.1275 |
2.1687 |
7.0904 |
7.9616 |
| C13 |
3.8780 |
4.5246 |
4.7241 |
2.4465 |
4.3718 |
4.5674 |
1.4072 |
4.9441 |
6.0973 |
2.7978 |
4.8547 |
5.8365 |
| 5.8365 |
7.0992 |
2.4263 |
5.7627 |
6.9934 |
1.4041 |
6.2065 |
3.6986 |
2.1614 |
5.0467 |
6.5353 |
3.8884 |
4.8702 |
6.0790 |
1.0896 |
6.5087 |
8.1275 |
3.4168 |
6.3899 |
7.9616 |
2.1687 |
7.0904 |
| C14 |
3.8780 |
4.5246 |
4.3718 |
4.7241 |
2.4465 |
4.9441 |
4.5674 |
1.4072 |
4.8547 |
6.0973 |
2.7978 |
5.8365 |
5.8365 |
| 5.7627 |
7.0992 |
2.4263 |
6.2065 |
6.9934 |
1.4041 |
5.0467 |
3.6986 |
2.1614 |
4.8702 |
6.5353 |
3.8884 |
6.5087 |
6.0790 |
1.0896 |
6.3899 |
8.1275 |
3.4168 |
7.0904 |
7.9616 |
2.1687 |
| C15 |
3.8460 |
4.0002 |
2.4502 |
4.9774 |
4.5519 |
2.8050 |
5.9509 |
4.6047 |
1.4033 |
5.4226 |
5.6900 |
2.4263 |
7.0992 |
5.7627 |
| 6.6615 |
6.6615 |
1.4067 |
7.4148 |
6.6982 |
3.8930 |
6.0317 |
4.0535 |
2.1604 |
5.0485 |
6.0315 |
3.4169 |
7.9214 |
6.1346 |
1.0896 |
7.2121 |
7.5850 |
2.1706 |
8.4187 |
7.6417 |
| C16 |
3.8460 |
4.0002 |
4.5519 |
2.4502 |
4.9774 |
4.6047 |
2.8050 |
5.9509 |
5.6900 |
1.4033 |
5.4226 |
5.7627 |
2.4263 |
7.0992 |
6.6615 |
| 6.6615 |
6.6982 |
1.4067 |
7.4148 |
4.0535 |
3.8930 |
6.0317 |
6.0315 |
2.1604 |
5.0485 |
6.1346 |
3.4169 |
7.9214 |
7.5850 |
1.0896 |
7.2121 |
7.6417 |
2.1706 |
8.4187 |
| C17 |
3.8460 |
4.0002 |
4.9774 |
4.5519 |
2.4502 |
5.9509 |
4.6047 |
2.8050 |
5.4226 |
5.6900 |
1.4033 |
7.0992 |
5.7627 |
2.4263 |
6.6615 |
6.6615 |
| 7.4148 |
6.6982 |
1.4067 |
6.0317 |
4.0535 |
3.8930 |
5.0485 |
6.0315 |
2.1604 |
7.9214 |
6.1346 |
3.4169 |
7.2121 |
7.5850 |
1.0896 |
8.4187 |
7.6417 |
2.1706 |
| C18 |
4.3759 |
4.7827 |
2.8361 |
5.2066 |
5.1521 |
2.4390 |
5.9840 |
5.0114 |
2.4341 |
5.6358 |
6.4470 |
1.4041 |
6.9934 |
6.2065 |
1.4067 |
6.6982 |
7.4148 |
| 7.3162 |
7.3162 |
3.4198 |
6.0627 |
4.2148 |
3.4192 |
5.4158 |
6.8618 |
2.1667 |
7.7317 |
6.4359 |
2.1696 |
7.2507 |
8.4110 |
1.0893 |
8.2447 |
8.2552 |
| C19 |
4.3759 |
4.7827 |
5.1521 |
2.8361 |
5.2066 |
5.0114 |
2.4390 |
5.9840 |
6.4470 |
2.4341 |
5.6358 |
6.2065 |
1.4041 |
6.9934 |
7.4148 |
1.4067 |
6.6982 |
7.3162 |
| 7.3162 |
4.2148 |
3.4198 |
6.0627 |
6.8618 |
3.4192 |
5.4158 |
6.4359 |
2.1667 |
7.7317 |
8.4110 |
2.1696 |
7.2507 |
8.2552 |
1.0893 |
8.2447 |
| C20 |
4.3759 |
4.7827 |
5.2066 |
5.1521 |
2.8361 |
5.9840 |
5.0114 |
2.4390 |
5.6358 |
6.4470 |
2.4341 |
6.9934 |
6.2065 |
1.4041 |
6.6982 |
7.4148 |
1.4067 |
7.3162 |
7.3162 |
| 6.0627 |
4.2148 |
3.4198 |
5.4158 |
6.8618 |
3.4192 |
7.7317 |
6.4359 |
2.1667 |
7.2507 |
8.4110 |
2.1696 |
8.2447 |
8.2552 |
1.0893 |
| H21 |
2.8042 |
3.7187 |
2.1647 |
2.6548 |
3.6808 |
1.0881 |
2.8921 |
3.7351 |
3.4107 |
3.3295 |
4.9841 |
2.1614 |
3.6986 |
5.0467 |
3.8930 |
4.0535 |
6.0317 |
3.4198 |
4.2148 |
6.0627 |
| 3.0951 |
3.0951 |
4.3145 |
3.7837 |
5.3747 |
2.4794 |
4.3483 |
5.4641 |
4.9825 |
4.8791 |
7.0211 |
4.3195 |
5.1157 |
7.0674 |
| H22 |
2.8042 |
3.7187 |
3.6808 |
2.1647 |
2.6548 |
3.7351 |
1.0881 |
2.8921 |
4.9841 |
3.4107 |
3.3295 |
5.0467 |
2.1614 |
3.6986 |
6.0317 |
3.8930 |
4.0535 |
6.0627 |
3.4198 |
4.2148 |
3.0951 |
| 3.0951 |
5.3747 |
4.3145 |
3.7837 |
5.4641 |
2.4794 |
4.3483 |
7.0211 |
4.9825 |
4.8791 |
7.0674 |
4.3195 |
5.1157 |
| H23 |
2.8042 |
3.7187 |
2.6548 |
3.6808 |
2.1647 |
2.8921 |
3.7351 |
1.0881 |
3.3295 |
4.9841 |
3.4107 |
3.6986 |
5.0467 |
2.1614 |
4.0535 |
6.0317 |
3.8930 |
4.2148 |
6.0627 |
3.4198 |
3.0951 |
3.0951 |
| 3.7837 |
5.3747 |
4.3145 |
4.3483 |
5.4641 |
2.4794 |
4.8791 |
7.0211 |
4.9825 |
5.1157 |
7.0674 |
4.3195 |
| H24 |
2.7178 |
2.4228 |
2.1654 |
4.1362 |
3.2555 |
3.4100 |
5.2749 |
3.7943 |
1.0906 |
4.6395 |
4.0231 |
3.8884 |
6.5353 |
4.8702 |
2.1604 |
6.0315 |
5.0485 |
3.4192 |
6.8618 |
5.4158 |
4.3145 |
5.3747 |
3.7837 |
| 4.1895 |
4.1895 |
4.9779 |
7.4239 |
5.5492 |
2.4816 |
6.6208 |
5.8266 |
4.3198 |
7.9297 |
6.3863 |
| H25 |
2.7178 |
2.4228 |
3.2555 |
2.1654 |
4.1362 |
3.7943 |
3.4100 |
5.2749 |
4.0231 |
1.0906 |
4.6395 |
4.8702 |
3.8884 |
6.5353 |
5.0485 |
2.1604 |
6.0315 |
5.4158 |
3.4192 |
6.8618 |
3.7837 |
4.3145 |
5.3747 |
4.1895 |
| 4.1895 |
5.5492 |
4.9779 |
7.4239 |
5.8266 |
2.4816 |
6.6208 |
6.3863 |
4.3198 |
7.9297 |
| H26 |
2.7178 |
2.4228 |
4.1362 |
3.2555 |
2.1654 |
5.2749 |
3.7943 |
3.4100 |
4.6395 |
4.0231 |
1.0906 |
6.5353 |
4.8702 |
3.8884 |
6.0315 |
5.0485 |
2.1604 |
6.8618 |
5.4158 |
3.4192 |
5.3747 |
3.7837 |
4.3145 |
4.1895 |
4.1895 |
| 7.4239 |
5.5492 |
4.9779 |
6.6208 |
5.8266 |
2.4816 |
7.9297 |
6.3863 |
4.3198 |
| H27 |
4.7497 |
5.4717 |
3.4277 |
5.0024 |
5.5661 |
2.1628 |
5.3696 |
5.2980 |
3.8873 |
5.4293 |
6.9589 |
1.0896 |
6.0790 |
6.5087 |
3.4169 |
6.1346 |
7.9214 |
2.1667 |
6.4359 |
7.7317 |
2.4794 |
5.4641 |
4.3483 |
4.9779 |
5.5492 |
7.4239 |
| 6.6402 |
6.6402 |
4.3226 |
6.7300 |
8.9672 |
2.5013 |
7.2127 |
8.6664 |
| H28 |
4.7497 |
5.4717 |
5.5661 |
3.4277 |
5.0024 |
5.2980 |
2.1628 |
5.3696 |
6.9589 |
3.8873 |
5.4293 |
6.5087 |
1.0896 |
6.0790 |
7.9214 |
3.4169 |
6.1346 |
7.7317 |
2.1667 |
6.4359 |
4.3483 |
2.4794 |
5.4641 |
7.4239 |
4.9779 |
5.5492 |
6.6402 |
| 6.6402 |
8.9672 |
4.3226 |
6.7300 |
8.6664 |
2.5013 |
7.2127 |
| H29 |
4.7497 |
5.4717 |
5.0024 |
5.5661 |
3.4277 |
5.3696 |
5.2980 |
2.1628 |
5.4293 |
6.9589 |
3.8873 |
6.0790 |
6.5087 |
1.0896 |
6.1346 |
7.9214 |
3.4169 |
6.4359 |
7.7317 |
2.1667 |
5.4641 |
4.3483 |
2.4794 |
5.5492 |
7.4239 |
4.9779 |
6.6402 |
6.6402 |
| 6.7300 |
8.9672 |
4.3226 |
7.2127 |
8.6664 |
2.5013 |
| H30 |
4.7031 |
4.6878 |
3.4324 |
5.9255 |
5.3041 |
3.8945 |
6.9552 |
5.3548 |
2.1620 |
6.3150 |
6.3144 |
3.4168 |
8.1275 |
6.3899 |
1.0896 |
7.5850 |
7.2121 |
2.1696 |
8.4110 |
7.2507 |
4.9825 |
7.0211 |
4.8791 |
2.4816 |
5.8266 |
6.6208 |
4.3226 |
8.9672 |
6.7300 |
| 8.0760 |
8.0760 |
2.5042 |
9.4196 |
8.1368 |
| H31 |
4.7031 |
4.6878 |
5.3041 |
3.4324 |
5.9255 |
5.3548 |
3.8945 |
6.9552 |
6.3144 |
2.1620 |
6.3150 |
6.3899 |
3.4168 |
8.1275 |
7.2121 |
1.0896 |
7.5850 |
7.2507 |
2.1696 |
8.4110 |
4.8791 |
4.9825 |
7.0211 |
6.6208 |
2.4816 |
5.8266 |
6.7300 |
4.3226 |
8.9672 |
8.0760 |
| 8.0760 |
8.1368 |
2.5042 |
9.4196 |
| H32 |
4.7031 |
4.6878 |
5.9255 |
5.3041 |
3.4324 |
6.9552 |
5.3548 |
3.8945 |
6.3150 |
6.3144 |
2.1620 |
8.1275 |
6.3899 |
3.4168 |
7.5850 |
7.2121 |
1.0896 |
8.4110 |
7.2507 |
2.1696 |
7.0211 |
4.8791 |
4.9825 |
5.8266 |
6.6208 |
2.4816 |
8.9672 |
6.7300 |
4.3226 |
8.0760 |
8.0760 |
| 9.4196 |
8.1368 |
2.5042 |
| H33 |
5.4652 |
5.8484 |
3.9254 |
6.2656 |
6.2041 |
3.4272 |
7.0047 |
5.9686 |
3.4227 |
6.6384 |
7.4977 |
2.1687 |
7.9616 |
7.0904 |
2.1706 |
7.6417 |
8.4187 |
1.0893 |
8.2552 |
8.2447 |
4.3195 |
7.0674 |
5.1157 |
4.3198 |
6.3863 |
7.9297 |
2.5013 |
8.6664 |
7.2127 |
2.5042 |
8.1368 |
9.4196 |
| 9.1407 |
9.1407 |
| H34 |
5.4652 |
5.8484 |
6.2041 |
3.9254 |
6.2656 |
5.9686 |
3.4272 |
7.0047 |
7.4977 |
3.4227 |
6.6384 |
7.0904 |
2.1687 |
7.9616 |
8.4187 |
2.1706 |
7.6417 |
8.2447 |
1.0893 |
8.2552 |
5.1157 |
4.3195 |
7.0674 |
7.9297 |
4.3198 |
6.3863 |
7.2127 |
2.5013 |
8.6664 |
9.4196 |
2.5042 |
8.1368 |
9.1407 |
| 9.1407 |
| H35 |
5.4652 |
5.8484 |
6.2656 |
6.2041 |
3.9254 |
7.0047 |
5.9686 |
3.4272 |
6.6384 |
7.4977 |
3.4227 |
7.9616 |
7.0904 |
2.1687 |
7.6417 |
8.4187 |
2.1706 |
8.2552 |
8.2447 |
1.0893 |
7.0674 |
5.1157 |
4.3195 |
6.3863 |
7.9297 |
4.3198 |
8.6664 |
7.2127 |
2.5013 |
8.1368 |
9.4196 |
2.5042 |
9.1407 |
9.1407 |
|
Maximum atom distance is 9.4196Å
between atoms H32 and H33.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
122.774 |
|
C1 |
C3 |
C9 |
118.807 |
|
C1 |
C4 |
C7 |
122.774 |
|
C1 |
C4 |
C10 |
118.807 |
|
C1 |
C5 |
C8 |
122.774 |
|
C1 |
C5 |
C11 |
118.807 |
|
C3 |
C1 |
C4 |
112.903 |
|
C3 |
C1 |
C5 |
112.903 |
|
C3 |
C6 |
C12 |
120.734 |
|
C3 |
C9 |
C15 |
121.089 |
|
C4 |
C1 |
C5 |
112.903 |
|
C4 |
C7 |
C13 |
120.734 |
|
C4 |
C10 |
C16 |
121.089 |
|
C5 |
C8 |
C14 |
120.734 |
|
C5 |
C11 |
C17 |
121.089 |
|
C6 |
C3 |
C9 |
118.407 |
|
C6 |
C12 |
C18 |
120.361 |
|
C7 |
C4 |
C10 |
118.407 |
|
C7 |
C13 |
C19 |
120.361 |
|
C8 |
C5 |
C11 |
118.407 |
|
C8 |
C14 |
C20 |
120.361 |
|
C9 |
C15 |
C18 |
120.048 |
|
C10 |
C16 |
C19 |
120.048 |
|
C11 |
C17 |
C20 |
120.048 |
|
C12 |
C18 |
C15 |
119.360 |
|
C13 |
C19 |
C16 |
119.360 |
|
C14 |
C20 |
C17 |
119.360 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
C3 |
105.772 |
|
H2 |
C1 |
C4 |
105.772 |
|
H2 |
C1 |
C5 |
105.772 |
|
C3 |
C6 |
H21 |
119.773 |
|
C3 |
C9 |
H24 |
119.385 |
|
C4 |
C7 |
H22 |
119.773 |
|
C4 |
C10 |
H25 |
119.385 |
|
C5 |
C8 |
H23 |
119.773 |
|
C5 |
C11 |
H26 |
119.385 |
|
C6 |
C12 |
H27 |
119.505 |
|
C7 |
C13 |
H28 |
119.505 |
|
C8 |
C14 |
H29 |
119.505 |
|
C9 |
C15 |
H30 |
119.762 |
|
C10 |
C16 |
H31 |
119.762 |
|
C11 |
C17 |
H32 |
119.762 |
|
C12 |
C5 |
H21 |
26.237 |
|
C12 |
C18 |
H33 |
120.339 |
|
C13 |
C7 |
H22 |
119.491 |
|
C13 |
C19 |
H34 |
120.339 |
|
C14 |
C8 |
H23 |
119.491 |
|
C14 |
C20 |
H35 |
120.339 |
|
C15 |
C9 |
H24 |
119.525 |
|
C15 |
C18 |
H33 |
120.300 |
|
C16 |
C10 |
H25 |
119.525 |
|
C16 |
C19 |
H34 |
120.300 |
|
C17 |
C11 |
H26 |
119.525 |
|
C17 |
C20 |
H35 |
120.300 |
|
C18 |
C12 |
H27 |
120.133 |
|
C18 |
C15 |
H30 |
120.190 |
|
C19 |
C13 |
H28 |
120.133 |
|
C19 |
C16 |
H31 |
120.190 |
|
C20 |
C14 |
H29 |
120.133 |
|
C20 |
C17 |
H32 |
120.190 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.