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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
B97D3/6-31G**
Point group is C3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7893 |
|
0.0000 |
-0.0000 |
0.7893 |
| H2 |
0.0000 |
0.0000 |
1.8912 |
|
0.0000 |
-0.0000 |
1.8912 |
| C3 |
0.0000 |
1.4669 |
0.3585 |
|
-0.2389 |
-1.4473 |
0.3585 |
| C4 |
1.2703 |
-0.7334 |
0.3585 |
|
1.3728 |
0.5167 |
0.3585 |
| C5 |
-1.2703 |
-0.7334 |
0.3585 |
|
-1.1339 |
0.9305 |
0.3585 |
| C6 |
0.7145 |
1.9185 |
-0.7622 |
|
0.3925 |
-2.0092 |
-0.7622 |
| C7 |
1.3042 |
-1.5780 |
-0.7622 |
|
1.5438 |
1.3445 |
-0.7622 |
| C8 |
-2.0187 |
-0.3405 |
-0.7622 |
|
-1.9363 |
0.6647 |
-0.7622 |
| C9 |
-0.7818 |
2.3881 |
1.0780 |
|
-1.1603 |
-2.2289 |
1.0780 |
| C10 |
2.4590 |
-0.5170 |
1.0780 |
|
2.5104 |
0.1096 |
1.0780 |
| C11 |
-1.6773 |
-1.8711 |
1.0780 |
|
-1.3501 |
2.1193 |
1.0780 |
| C12 |
0.6477 |
3.2625 |
-1.1555 |
|
0.1077 |
-3.3244 |
-1.1555 |
| C13 |
2.5015 |
-2.1922 |
-1.1555 |
|
2.8252 |
1.7555 |
-1.1555 |
| C14 |
-3.1493 |
-1.0703 |
-1.1555 |
|
-2.9329 |
1.5689 |
-1.1555 |
| C15 |
-0.8475 |
3.7302 |
0.6905 |
|
-1.4438 |
-3.5424 |
0.6905 |
| C16 |
3.6542 |
-1.1311 |
0.6905 |
|
3.7897 |
0.5209 |
0.6905 |
| C17 |
-2.8067 |
-2.5991 |
0.6905 |
|
-2.3459 |
3.0215 |
0.6905 |
| C18 |
-0.1316 |
4.1726 |
-0.4312 |
|
-0.8094 |
-4.0954 |
-0.4312 |
| C19 |
3.6793 |
-1.9723 |
-0.4312 |
|
3.9514 |
1.3467 |
-0.4312 |
| C20 |
-3.5478 |
-2.2002 |
-0.4312 |
|
-3.1420 |
2.7487 |
-0.4312 |
| H21 |
1.3290 |
1.2159 |
-1.3226 |
|
1.1132 |
-1.4161 |
-1.3226 |
| H22 |
0.3885 |
-1.7589 |
-1.3226 |
|
0.6697 |
1.6721 |
-1.3226 |
| H23 |
-1.7175 |
0.5430 |
-1.3226 |
|
-1.7830 |
-0.2561 |
-1.3226 |
| H24 |
-1.3485 |
2.0425 |
1.9439 |
|
-1.6631 |
-1.7956 |
1.9439 |
| H25 |
2.4431 |
0.1466 |
1.9439 |
|
2.3866 |
-0.5425 |
1.9439 |
| H26 |
-1.0946 |
-2.1890 |
1.9439 |
|
-0.7235 |
2.3381 |
1.9439 |
| H27 |
1.2097 |
3.5972 |
-2.0276 |
|
0.6077 |
-3.7462 |
-2.0276 |
| H28 |
2.5104 |
-2.8463 |
-2.0276 |
|
2.9405 |
2.3994 |
-2.0276 |
| H29 |
-3.7202 |
-0.7509 |
-2.0276 |
|
-3.5482 |
1.3468 |
-2.0276 |
| H30 |
-1.4551 |
4.4312 |
1.2632 |
|
-2.1574 |
-4.1350 |
1.2632 |
| H31 |
4.5651 |
-0.9555 |
1.2632 |
|
4.6597 |
0.1992 |
1.2632 |
| H32 |
-3.1100 |
-3.4757 |
1.2632 |
|
-2.5024 |
3.9358 |
1.2632 |
| H33 |
-0.1792 |
5.2183 |
-0.7348 |
|
-1.0268 |
-5.1194 |
-0.7348 |
| H34 |
4.6088 |
-2.4539 |
-0.7348 |
|
4.9469 |
1.6705 |
-0.7348 |
| H35 |
-4.4295 |
-2.7643 |
-0.7348 |
|
-3.9201 |
3.4489 |
-0.7348 |
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 |
|
1.1019 |
1.5288 |
1.5288 |
1.5288 |
2.5688 |
2.5688 |
2.5688 |
2.5293 |
2.5293 |
2.5293 |
3.8530 |
3.8530 |
3.8530 |
3.8266 |
3.8266 |
3.8266 |
4.3494 |
4.3494 |
4.3494 |
2.7758 |
2.7758 |
2.7758 |
2.7061 |
2.7061 |
2.7061 |
4.7264 |
4.7264 |
4.7264 |
4.6880 |
4.6880 |
4.6880 |
5.4392 |
5.4392 |
5.4392 |
| H2 |
1.1019 |
| 2.1215 |
2.1215 |
2.1215 |
3.3514 |
3.3514 |
3.3514 |
2.6411 |
2.6411 |
2.6411 |
4.5106 |
4.5106 |
4.5106 |
4.0093 |
4.0093 |
4.0093 |
4.7771 |
4.7771 |
4.7771 |
3.6842 |
3.6842 |
3.6842 |
2.4480 |
2.4480 |
2.4480 |
5.4554 |
5.4554 |
5.4554 |
4.7061 |
4.7061 |
4.7061 |
5.8445 |
5.8445 |
5.8445 |
| C3 |
1.5288 |
2.1215 |
| 2.5407 |
2.5407 |
1.4037 |
3.4969 |
2.9322 |
1.4062 |
3.2404 |
3.8043 |
2.4364 |
4.6838 |
4.3182 |
2.4395 |
4.4959 |
4.9517 |
2.8216 |
5.0980 |
5.1631 |
2.1577 |
3.6582 |
2.5747 |
2.1595 |
3.1977 |
4.1325 |
3.4199 |
5.5316 |
4.9449 |
3.4239 |
5.2465 |
5.9093 |
3.9116 |
6.1488 |
6.2225 |
| C4 |
1.5288 |
2.1215 |
2.5407 |
| 2.5407 |
2.9322 |
1.4037 |
3.4969 |
3.8043 |
1.4062 |
3.2404 |
4.3182 |
2.4364 |
4.6838 |
4.9517 |
2.4395 |
4.4959 |
5.1631 |
2.8216 |
5.0980 |
2.5748 |
2.1577 |
3.6582 |
4.1325 |
2.1595 |
3.1977 |
4.9449 |
3.4199 |
5.5316 |
5.9093 |
3.4239 |
5.2465 |
6.2225 |
3.9116 |
6.1488 |
| C5 |
1.5288 |
2.1215 |
2.5407 |
2.5407 |
| 3.4969 |
2.9322 |
1.4037 |
3.2404 |
3.8043 |
1.4062 |
4.6838 |
4.3182 |
2.4364 |
4.4959 |
4.9517 |
2.4395 |
5.0980 |
5.1631 |
2.8216 |
3.6582 |
2.5747 |
2.1577 |
3.1977 |
4.1325 |
2.1595 |
5.5316 |
4.9449 |
3.4199 |
5.2465 |
5.9093 |
3.4239 |
6.1488 |
6.2225 |
3.9116 |
| C6 |
2.5688 |
3.3514 |
1.4037 |
2.9322 |
3.4969 |
| 3.5459 |
3.5459 |
2.4178 |
3.5159 |
4.8443 |
1.4019 |
4.4996 |
4.9006 |
2.7987 |
4.4780 |
5.9091 |
2.4303 |
4.9029 |
5.9363 |
1.0888 |
3.7341 |
2.8496 |
3.4051 |
3.6676 |
5.2410 |
2.1598 |
5.2469 |
5.3285 |
3.8888 |
5.2143 |
6.9157 |
3.4187 |
5.8553 |
6.9563 |
| C7 |
2.5688 |
3.3514 |
3.4969 |
1.4037 |
2.9322 |
3.5459 |
| 3.5459 |
4.8443 |
2.4178 |
3.5159 |
4.9006 |
1.4019 |
4.4996 |
5.9091 |
2.7987 |
4.4780 |
5.9363 |
2.4303 |
4.9029 |
2.8496 |
1.0888 |
3.7341 |
5.2410 |
3.4051 |
3.6676 |
5.3285 |
2.1598 |
5.2469 |
6.9157 |
3.8888 |
5.2143 |
6.9563 |
3.4187 |
5.8553 |
| C8 |
2.5688 |
3.3514 |
2.9322 |
3.4969 |
1.4037 |
3.5459 |
3.5459 |
| 3.5159 |
4.8443 |
2.4178 |
4.4996 |
4.9006 |
1.4019 |
4.4780 |
5.9091 |
2.7987 |
4.9029 |
5.9363 |
2.4303 |
3.7341 |
2.8496 |
1.0888 |
3.6676 |
5.2410 |
3.4051 |
5.2469 |
5.3285 |
2.1598 |
5.2143 |
6.9157 |
3.8888 |
5.8553 |
6.9563 |
3.4187 |
| C9 |
2.5293 |
2.6411 |
1.4062 |
3.8043 |
3.2404 |
2.4178 |
4.8443 |
3.5159 |
| 4.3523 |
4.3523 |
2.7922 |
6.0620 |
4.7491 |
1.3985 |
5.6756 |
5.3965 |
2.4258 |
6.4181 |
5.5660 |
3.4048 |
4.9325 |
3.1690 |
1.0911 |
4.0217 |
4.6688 |
3.8824 |
6.9197 |
5.3040 |
2.1592 |
6.3089 |
6.3118 |
3.4145 |
7.4692 |
6.5681 |
| C10 |
2.5293 |
2.6411 |
3.2404 |
1.4062 |
3.8043 |
3.5159 |
2.4178 |
4.8443 |
4.3523 |
| 4.3523 |
4.7491 |
2.7922 |
6.0620 |
5.3965 |
1.3985 |
5.6756 |
5.5660 |
2.4258 |
6.4181 |
3.1690 |
3.4048 |
4.9325 |
4.6688 |
1.0911 |
4.0217 |
5.3040 |
3.8824 |
6.9197 |
6.3118 |
2.1592 |
6.3089 |
6.5681 |
3.4145 |
7.4692 |
| C11 |
2.5293 |
2.6411 |
3.8043 |
3.2404 |
1.4062 |
4.8443 |
3.5159 |
2.4178 |
4.3523 |
4.3523 |
| 6.0620 |
4.7491 |
2.7922 |
5.6756 |
5.3965 |
1.3985 |
6.4181 |
5.5660 |
2.4258 |
4.9325 |
3.1690 |
3.4048 |
4.0217 |
4.6688 |
1.0911 |
6.9197 |
5.3040 |
3.8824 |
6.3089 |
6.3118 |
2.1592 |
7.4692 |
6.5681 |
3.4145 |
| C12 |
3.8530 |
4.5106 |
2.4364 |
4.3182 |
4.6838 |
1.4019 |
4.9006 |
4.4996 |
2.7922 |
4.7491 |
6.0620 |
| 5.7611 |
5.7611 |
2.4212 |
5.6348 |
7.0497 |
1.4001 |
6.0925 |
6.9259 |
2.1635 |
5.0308 |
3.6080 |
3.8832 |
4.7475 |
6.5085 |
1.0902 |
6.4457 |
5.9956 |
3.4114 |
6.2439 |
8.0854 |
2.1647 |
6.9673 |
7.8917 |
| C13 |
3.8530 |
4.5106 |
4.6838 |
2.4364 |
4.3182 |
4.4996 |
1.4019 |
4.9006 |
6.0620 |
2.7922 |
4.7491 |
5.7611 |
| 5.7611 |
7.0497 |
2.4212 |
5.6348 |
6.9259 |
1.4001 |
6.0925 |
3.6080 |
2.1635 |
5.0308 |
6.5085 |
3.8832 |
4.7475 |
5.9956 |
1.0902 |
6.4457 |
8.0854 |
3.4114 |
6.2439 |
7.8917 |
2.1647 |
6.9673 |
| C14 |
3.8530 |
4.5106 |
4.3182 |
4.6838 |
2.4364 |
4.9006 |
4.4996 |
1.4019 |
4.7491 |
6.0620 |
2.7922 |
5.7611 |
5.7611 |
| 5.6348 |
7.0497 |
2.4212 |
6.0925 |
6.9259 |
1.4001 |
5.0308 |
3.6080 |
2.1635 |
4.7475 |
6.5085 |
3.8832 |
6.4457 |
5.9956 |
1.0902 |
6.2439 |
8.0854 |
3.4114 |
6.9673 |
7.8917 |
2.1647 |
| C15 |
3.8266 |
4.0093 |
2.4395 |
4.9517 |
4.4959 |
2.7987 |
5.9091 |
4.4780 |
1.3985 |
5.3965 |
5.6756 |
2.4212 |
7.0497 |
5.6348 |
| 6.6256 |
6.6256 |
1.4023 |
7.3668 |
6.6121 |
3.8874 |
5.9758 |
3.8688 |
2.1611 |
5.0241 |
6.0556 |
3.4115 |
7.8686 |
5.9767 |
1.0902 |
7.1819 |
7.5745 |
2.1662 |
8.3693 |
7.5526 |
| C16 |
3.8266 |
4.0093 |
4.4959 |
2.4395 |
4.9517 |
4.4780 |
2.7987 |
5.9091 |
5.6756 |
1.3985 |
5.3965 |
5.6348 |
2.4212 |
7.0497 |
6.6256 |
| 6.6256 |
6.6121 |
1.4023 |
7.3668 |
3.8688 |
3.8874 |
5.9758 |
6.0556 |
2.1611 |
5.0241 |
5.9767 |
3.4115 |
7.8686 |
7.5745 |
1.0902 |
7.1819 |
7.5526 |
2.1662 |
8.3693 |
| C17 |
3.8266 |
4.0093 |
4.9517 |
4.4959 |
2.4395 |
5.9091 |
4.4780 |
2.7987 |
5.3965 |
5.6756 |
1.3985 |
7.0497 |
5.6348 |
2.4212 |
6.6256 |
6.6256 |
| 7.3668 |
6.6121 |
1.4023 |
5.9758 |
3.8688 |
3.8874 |
5.0241 |
6.0556 |
2.1611 |
7.8686 |
5.9767 |
3.4115 |
7.1819 |
7.5745 |
1.0902 |
8.3693 |
7.5526 |
2.1662 |
| C18 |
4.3494 |
4.7771 |
2.8216 |
5.1631 |
5.0980 |
2.4303 |
5.9363 |
4.9029 |
2.4258 |
5.5660 |
6.4181 |
1.4001 |
6.9259 |
6.0925 |
1.4023 |
6.6121 |
7.3668 |
| 7.2307 |
7.2307 |
3.4162 |
6.0206 |
4.0600 |
3.4146 |
5.3365 |
6.8585 |
2.1631 |
7.6677 |
6.2982 |
2.1655 |
7.1572 |
8.3808 |
1.0899 |
8.1531 |
8.1661 |
| C19 |
4.3494 |
4.7771 |
5.0980 |
2.8216 |
5.1631 |
4.9029 |
2.4303 |
5.9363 |
6.4181 |
2.4258 |
5.5660 |
6.0925 |
1.4001 |
6.9259 |
7.3668 |
1.4023 |
6.6121 |
7.2307 |
| 7.2307 |
4.0600 |
3.4162 |
6.0206 |
6.8585 |
3.4146 |
5.3365 |
6.2982 |
2.1631 |
7.6677 |
8.3808 |
2.1655 |
7.1572 |
8.1661 |
1.0899 |
8.1531 |
| C20 |
4.3494 |
4.7771 |
5.1631 |
5.0980 |
2.8216 |
5.9363 |
4.9029 |
2.4303 |
5.5660 |
6.4181 |
2.4258 |
6.9259 |
6.0925 |
1.4001 |
6.6121 |
7.3668 |
1.4023 |
7.2307 |
7.2307 |
| 6.0206 |
4.0600 |
3.4162 |
5.3365 |
6.8585 |
3.4146 |
7.6677 |
6.2982 |
2.1631 |
7.1572 |
8.3808 |
2.1655 |
8.1531 |
8.1661 |
1.0899 |
| H21 |
2.7758 |
3.6842 |
2.1577 |
2.5748 |
3.6582 |
1.0888 |
2.8496 |
3.7341 |
3.4048 |
3.1690 |
4.9325 |
2.1635 |
3.6080 |
5.0308 |
3.8874 |
3.8688 |
5.9758 |
3.4162 |
4.0600 |
6.0206 |
| 3.1199 |
3.1199 |
4.3038 |
3.6132 |
5.3045 |
2.4864 |
4.2888 |
5.4644 |
4.9776 |
4.6769 |
6.9572 |
4.3174 |
4.9568 |
7.0248 |
| H22 |
2.7758 |
3.6842 |
3.6582 |
2.1577 |
2.5747 |
3.7341 |
1.0888 |
2.8496 |
4.9325 |
3.4048 |
3.1690 |
5.0308 |
2.1635 |
3.6080 |
5.9758 |
3.8874 |
3.8688 |
6.0206 |
3.4162 |
4.0600 |
3.1199 |
| 3.1199 |
5.3045 |
4.3038 |
3.6132 |
5.4644 |
2.4864 |
4.2888 |
6.9572 |
4.9776 |
4.6769 |
7.0248 |
4.3174 |
4.9568 |
| H23 |
2.7758 |
3.6842 |
2.5747 |
3.6582 |
2.1577 |
2.8496 |
3.7341 |
1.0888 |
3.1690 |
4.9325 |
3.4048 |
3.6080 |
5.0308 |
2.1635 |
3.8688 |
5.9758 |
3.8874 |
4.0600 |
6.0206 |
3.4162 |
3.1199 |
3.1199 |
| 3.6132 |
5.3045 |
4.3038 |
4.2888 |
5.4644 |
2.4864 |
4.6769 |
6.9572 |
4.9776 |
4.9568 |
7.0248 |
4.3174 |
| H24 |
2.7061 |
2.4480 |
2.1595 |
4.1325 |
3.1977 |
3.4051 |
5.2410 |
3.6676 |
1.0911 |
4.6688 |
4.0217 |
3.8832 |
6.5085 |
4.7475 |
2.1611 |
6.0556 |
5.0241 |
3.4146 |
6.8585 |
5.3365 |
4.3038 |
5.3045 |
3.6132 |
| 4.2391 |
4.2391 |
4.9734 |
7.3868 |
5.4038 |
2.4861 |
6.6649 |
5.8324 |
4.3160 |
7.9298 |
6.3067 |
| H25 |
2.7061 |
2.4480 |
3.1977 |
2.1595 |
4.1325 |
3.6676 |
3.4051 |
5.2410 |
4.0217 |
1.0911 |
4.6688 |
4.7475 |
3.8832 |
6.5085 |
5.0241 |
2.1611 |
6.0556 |
5.3365 |
3.4146 |
6.8585 |
3.6132 |
4.3038 |
5.3045 |
4.2391 |
| 4.2391 |
5.4038 |
4.9734 |
7.3868 |
5.8324 |
2.4861 |
6.6649 |
6.3067 |
4.3160 |
7.9298 |
| H26 |
2.7061 |
2.4480 |
4.1325 |
3.1977 |
2.1595 |
5.2410 |
3.6676 |
3.4051 |
4.6688 |
4.0217 |
1.0911 |
6.5085 |
4.7475 |
3.8832 |
6.0556 |
5.0241 |
2.1611 |
6.8585 |
5.3365 |
3.4146 |
5.3045 |
3.6132 |
4.3038 |
4.2391 |
4.2391 |
| 7.3868 |
5.4038 |
4.9734 |
6.6649 |
5.8324 |
2.4861 |
7.9298 |
6.3067 |
4.3160 |
| H27 |
4.7264 |
5.4554 |
3.4199 |
4.9449 |
5.5316 |
2.1598 |
5.3285 |
5.2469 |
3.8824 |
5.3040 |
6.9197 |
1.0902 |
5.9956 |
6.4457 |
3.4115 |
5.9767 |
7.8686 |
2.1631 |
6.2982 |
7.6677 |
2.4864 |
5.4644 |
4.2888 |
4.9734 |
5.4038 |
7.3868 |
| 6.5735 |
6.5735 |
4.3158 |
6.5433 |
8.9172 |
2.4957 |
7.0598 |
8.5990 |
| H28 |
4.7264 |
5.4554 |
5.5316 |
3.4199 |
4.9449 |
5.2469 |
2.1598 |
5.3285 |
6.9197 |
3.8824 |
5.3040 |
6.4457 |
1.0902 |
5.9956 |
7.8686 |
3.4115 |
5.9767 |
7.6677 |
2.1631 |
6.2982 |
4.2888 |
2.4864 |
5.4644 |
7.3868 |
4.9734 |
5.4038 |
6.5735 |
| 6.5735 |
8.9172 |
4.3158 |
6.5433 |
8.5990 |
2.4957 |
7.0598 |
| H29 |
4.7264 |
5.4554 |
4.9449 |
5.5316 |
3.4199 |
5.3285 |
5.2469 |
2.1598 |
5.3040 |
6.9197 |
3.8824 |
5.9956 |
6.4457 |
1.0902 |
5.9767 |
7.8686 |
3.4115 |
6.2982 |
7.6677 |
2.1631 |
5.4644 |
4.2888 |
2.4864 |
5.4038 |
7.3868 |
4.9734 |
6.5735 |
6.5735 |
| 6.5433 |
8.9172 |
4.3158 |
7.0598 |
8.5990 |
2.4957 |
| H30 |
4.6880 |
4.7061 |
3.4239 |
5.9093 |
5.2465 |
3.8888 |
6.9157 |
5.2143 |
2.1592 |
6.3118 |
6.3089 |
3.4114 |
8.0854 |
6.2439 |
1.0902 |
7.5745 |
7.1819 |
2.1655 |
8.3808 |
7.1572 |
4.9776 |
6.9572 |
4.6769 |
2.4861 |
5.8324 |
6.6649 |
4.3158 |
8.9172 |
6.5433 |
| 8.0783 |
8.0783 |
2.4978 |
9.3897 |
8.0384 |
| H31 |
4.6880 |
4.7061 |
5.2465 |
3.4239 |
5.9093 |
5.2143 |
3.8888 |
6.9157 |
6.3089 |
2.1592 |
6.3118 |
6.2439 |
3.4114 |
8.0854 |
7.1819 |
1.0902 |
7.5745 |
7.1572 |
2.1655 |
8.3808 |
4.6769 |
4.9776 |
6.9572 |
6.6649 |
2.4861 |
5.8324 |
6.5433 |
4.3158 |
8.9172 |
8.0783 |
| 8.0783 |
8.0384 |
2.4978 |
9.3897 |
| H32 |
4.6880 |
4.7061 |
5.9093 |
5.2465 |
3.4239 |
6.9157 |
5.2143 |
3.8888 |
6.3118 |
6.3089 |
2.1592 |
8.0854 |
6.2439 |
3.4114 |
7.5745 |
7.1819 |
1.0902 |
8.3808 |
7.1572 |
2.1655 |
6.9572 |
4.6769 |
4.9776 |
5.8324 |
6.6649 |
2.4861 |
8.9172 |
6.5433 |
4.3158 |
8.0783 |
8.0783 |
| 9.3897 |
8.0384 |
2.4978 |
| H33 |
5.4392 |
5.8445 |
3.9116 |
6.2225 |
6.1488 |
3.4187 |
6.9563 |
5.8553 |
3.4145 |
6.5681 |
7.4692 |
2.1647 |
7.8917 |
6.9673 |
2.1662 |
7.5526 |
8.3693 |
1.0899 |
8.1661 |
8.1531 |
4.3174 |
7.0248 |
4.9568 |
4.3160 |
6.3067 |
7.9298 |
2.4957 |
8.5990 |
7.0598 |
2.4978 |
8.0384 |
9.3897 |
| 9.0436 |
9.0436 |
| H34 |
5.4392 |
5.8445 |
6.1488 |
3.9116 |
6.2225 |
5.8553 |
3.4187 |
6.9563 |
7.4692 |
3.4145 |
6.5681 |
6.9673 |
2.1647 |
7.8917 |
8.3693 |
2.1662 |
7.5526 |
8.1531 |
1.0899 |
8.1661 |
4.9568 |
4.3174 |
7.0248 |
7.9298 |
4.3160 |
6.3067 |
7.0598 |
2.4957 |
8.5990 |
9.3897 |
2.4978 |
8.0384 |
9.0436 |
| 9.0436 |
| H35 |
5.4392 |
5.8445 |
6.2225 |
6.1488 |
3.9116 |
6.9563 |
5.8553 |
3.4187 |
6.5681 |
7.4692 |
3.4145 |
7.8917 |
6.9673 |
2.1647 |
7.5526 |
8.3693 |
2.1662 |
8.1661 |
8.1531 |
1.0899 |
7.0248 |
4.9568 |
4.3174 |
6.3067 |
7.9298 |
4.3160 |
8.5990 |
7.0598 |
2.4957 |
8.0384 |
9.3897 |
2.4978 |
9.0436 |
9.0436 |
|
Maximum atom distance is 9.3897Å
between atoms H31 and H35.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
122.256 |
|
C1 |
C3 |
C9 |
118.970 |
|
C1 |
C4 |
C7 |
122.256 |
|
C1 |
C4 |
C10 |
118.970 |
|
C1 |
C5 |
C8 |
122.256 |
|
C1 |
C5 |
C11 |
118.970 |
|
C3 |
C1 |
C4 |
112.387 |
|
C3 |
C1 |
C5 |
112.387 |
|
C3 |
C6 |
C12 |
120.542 |
|
C3 |
C9 |
C15 |
120.868 |
|
C4 |
C1 |
C5 |
112.387 |
|
C4 |
C7 |
C13 |
120.542 |
|
C4 |
C10 |
C16 |
120.868 |
|
C5 |
C8 |
C14 |
120.542 |
|
C5 |
C11 |
C17 |
120.868 |
|
C6 |
C3 |
C9 |
118.730 |
|
C6 |
C12 |
C18 |
120.301 |
|
C7 |
C4 |
C10 |
118.730 |
|
C7 |
C13 |
C19 |
120.301 |
|
C8 |
C5 |
C11 |
118.730 |
|
C8 |
C14 |
C20 |
120.301 |
|
C9 |
C15 |
C18 |
120.023 |
|
C10 |
C16 |
C19 |
120.023 |
|
C11 |
C17 |
C20 |
120.024 |
|
C12 |
C18 |
C15 |
119.535 |
|
C13 |
C19 |
C16 |
119.535 |
|
C14 |
C20 |
C17 |
119.535 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
C3 |
106.369 |
|
H2 |
C1 |
C4 |
106.369 |
|
H2 |
C1 |
C5 |
106.369 |
|
C3 |
C6 |
H21 |
119.379 |
|
C3 |
C9 |
H24 |
119.165 |
|
C4 |
C7 |
H22 |
119.379 |
|
C4 |
C10 |
H25 |
119.165 |
|
C5 |
C8 |
H23 |
119.379 |
|
C5 |
C11 |
H26 |
119.165 |
|
C6 |
C12 |
H27 |
119.618 |
|
C7 |
C13 |
H28 |
119.618 |
|
C8 |
C14 |
H29 |
119.618 |
|
C9 |
C15 |
H30 |
119.850 |
|
C10 |
C16 |
H31 |
119.849 |
|
C11 |
C17 |
H32 |
119.849 |
|
C12 |
C5 |
H21 |
26.606 |
|
C12 |
C18 |
H33 |
120.257 |
|
C13 |
C7 |
H22 |
120.078 |
|
C13 |
C19 |
H34 |
120.257 |
|
C14 |
C8 |
H23 |
120.078 |
|
C14 |
C20 |
H35 |
120.257 |
|
C15 |
C9 |
H24 |
119.965 |
|
C15 |
C18 |
H33 |
120.207 |
|
C16 |
C10 |
H25 |
119.965 |
|
C16 |
C19 |
H34 |
120.207 |
|
C17 |
C11 |
H26 |
119.965 |
|
C17 |
C20 |
H35 |
120.207 |
|
C18 |
C12 |
H27 |
120.080 |
|
C18 |
C15 |
H30 |
120.127 |
|
C19 |
C13 |
H28 |
120.080 |
|
C19 |
C16 |
H31 |
120.127 |
|
C20 |
C14 |
H29 |
120.080 |
|
C20 |
C17 |
H32 |
120.127 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.