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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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Geometry for C6H5CHCH2 (Styrene)
1A' CS
1910171554
InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2 INChIKey=PPBRXRYQALVLMV-UHFFFAOYSA-N
B1B95/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5564 |
0.0000 |
|
0.0023 |
-0.5564 |
-0.0000 |
| C2 |
-1.0060 |
-0.4172 |
0.0000 |
|
-1.0077 |
0.4130 |
0.0000 |
| C3 |
-0.6887 |
-1.7658 |
0.0000 |
|
-0.6960 |
1.7630 |
0.0001 |
| C4 |
0.6411 |
-2.1769 |
0.0000 |
|
0.6320 |
2.1795 |
0.0002 |
| C5 |
1.6508 |
-1.2239 |
0.0000 |
|
1.6457 |
1.2307 |
0.0001 |
| C6 |
1.3299 |
0.1265 |
0.0000 |
|
1.3304 |
-0.1209 |
-0.0000 |
| C7 |
-0.2726 |
1.9966 |
0.0000 |
|
-0.2642 |
-1.9977 |
-0.0002 |
| C8 |
-1.4625 |
2.5983 |
0.0000 |
|
-1.4516 |
-2.6044 |
-0.0002 |
| H9 |
-2.0474 |
-0.1151 |
0.0000 |
|
-2.0479 |
0.1065 |
-0.0000 |
| H10 |
-1.4842 |
-2.5031 |
0.0000 |
|
-1.4947 |
2.4969 |
0.0002 |
| H11 |
0.8848 |
-3.2334 |
0.0000 |
|
0.8713 |
3.2371 |
0.0002 |
| H12 |
2.6907 |
-1.5317 |
0.0000 |
|
2.6842 |
1.5429 |
0.0001 |
| H13 |
2.1228 |
0.8682 |
0.0000 |
|
2.1264 |
-0.8593 |
-0.0001 |
| H14 |
0.6174 |
2.6227 |
0.0000 |
|
0.6283 |
-2.6201 |
-0.0002 |
| H15 |
-1.5381 |
3.6790 |
0.0000 |
|
-1.5227 |
-3.6854 |
-0.0003 |
| H16 |
-2.3982 |
2.0501 |
0.0000 |
|
-2.3897 |
-2.0601 |
-0.0002 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.3999 |
2.4222 |
2.8074 |
2.4278 |
1.3976 |
1.4658 |
2.5116 |
2.1547 |
3.4005 |
3.8917 |
3.4058 |
2.1455 |
2.1566 |
3.4809 |
2.8254 |
| C2 |
1.3999 |
|
1.3854 |
2.4102 |
2.7765 |
2.3983 |
2.5227 |
3.0499 |
1.0844 |
2.1400 |
3.3921 |
3.8609 |
3.3825 |
3.4462 |
4.1307 |
2.8330 |
| C3 |
2.4222 |
1.3854 |
|
1.3918 |
2.4014 |
2.7669 |
3.7853 |
4.4322 |
2.1380 |
1.0846 |
2.1517 |
3.3874 |
3.8526 |
4.5787 |
5.5107 |
4.1814 |
| C4 |
2.8074 |
2.4102 |
1.3918 |
|
1.3884 |
2.4041 |
4.2723 |
5.2179 |
3.3881 |
2.1502 |
1.0843 |
2.1487 |
3.3864 |
4.7996 |
6.2482 |
5.2062 |
| C5 |
2.4278 |
2.7765 |
2.4014 |
1.3884 |
|
1.3880 |
3.7510 |
4.9296 |
3.8608 |
3.3859 |
2.1506 |
1.0845 |
2.1446 |
3.9829 |
5.8487 |
5.2070 |
| C6 |
1.3976 |
2.3983 |
2.7669 |
2.4041 |
1.3880 |
| 2.4627 |
3.7292 |
3.3859 |
3.8515 |
3.3893 |
2.1450 |
1.0857 |
2.5959 |
4.5657 |
4.1951 |
| C7 |
1.4658 |
2.5227 |
3.7853 |
4.2723 |
3.7510 |
2.4627 |
|
1.3334 |
2.7585 |
4.6599 |
5.3565 |
4.6075 |
2.6478 |
1.0881 |
2.1053 |
2.1263 |
| C8 |
2.5116 |
3.0499 |
4.4322 |
5.2179 |
4.9296 |
3.7292 |
1.3334 |
| 2.7757 |
5.1014 |
6.2864 |
5.8570 |
3.9808 |
2.0800 |
1.0834 |
1.0845 |
| H9 |
2.1547 |
1.0844 |
2.1380 |
3.3881 |
3.8608 |
3.3859 |
2.7585 |
2.7757 |
| 2.4535 |
4.2804 |
4.9453 |
4.2845 |
3.8205 |
3.8281 |
2.1934 |
| H10 |
3.4005 |
2.1400 |
1.0846 |
2.1502 |
3.3859 |
3.8515 |
4.6599 |
5.1014 |
2.4535 |
| 2.4791 |
4.2864 |
4.9372 |
5.5399 |
6.1823 |
4.6440 |
| H11 |
3.8917 |
3.3921 |
2.1517 |
1.0843 |
2.1506 |
3.3893 |
5.3565 |
6.2864 |
4.2804 |
2.4791 |
| 2.4813 |
4.2844 |
5.8622 |
7.3248 |
6.2205 |
| H12 |
3.4058 |
3.8609 |
3.3874 |
2.1487 |
1.0845 |
2.1450 |
4.6075 |
5.8570 |
4.9453 |
4.2864 |
2.4813 |
| 2.4661 |
4.6430 |
6.7107 |
6.2230 |
| H13 |
2.1455 |
3.3825 |
3.8526 |
3.3864 |
2.1446 |
1.0857 |
2.6478 |
3.9808 |
4.2845 |
4.9372 |
4.2844 |
2.4661 |
| 2.3118 |
4.6155 |
4.6730 |
| H14 |
2.1566 |
3.4462 |
4.5787 |
4.7996 |
3.9829 |
2.5959 |
1.0881 |
2.0800 |
3.8205 |
5.5399 |
5.8622 |
4.6430 |
2.3118 |
| 2.4003 |
3.0695 |
| H15 |
3.4809 |
4.1307 |
5.5107 |
6.2482 |
5.8487 |
4.5657 |
2.1053 |
1.0834 |
3.8281 |
6.1823 |
7.3248 |
6.7107 |
4.6155 |
2.4003 |
| 1.8421 |
| H16 |
2.8254 |
2.8330 |
4.1814 |
5.2062 |
5.2070 |
4.1951 |
2.1263 |
1.0845 |
2.1934 |
4.6440 |
6.2205 |
6.2230 |
4.6730 |
3.0695 |
1.8421 |
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Maximum atom distance is 7.3248Å
between atoms H11 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.825 |
|
C1 |
C6 |
C5 |
121.281 |
|
C1 |
C7 |
C8 |
127.543 |
|
C2 |
C1 |
C6 |
118.023 |
|
C2 |
C1 |
C7 |
123.347 |
|
C2 |
C3 |
C4 |
120.415 |
|
C3 |
C4 |
C5 |
119.478 |
|
C4 |
C5 |
C6 |
119.978 |
|
C6 |
C1 |
C7 |
118.630 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.758 |
|
C1 |
C6 |
H13 |
118.998 |
|
C1 |
C7 |
H14 |
114.412 |
|
C2 |
C3 |
H10 |
119.582 |
|
C3 |
C2 |
H9 |
119.417 |
|
C3 |
C4 |
H11 |
120.167 |
|
C4 |
C3 |
H10 |
120.003 |
|
C4 |
C5 |
H12 |
120.165 |
|
C5 |
C4 |
H11 |
120.355 |
|
C5 |
C6 |
H13 |
119.720 |
|
C6 |
C5 |
H12 |
119.857 |
|
C7 |
C8 |
H15 |
120.827 |
|
C7 |
C8 |
H16 |
122.812 |
|
C8 |
C7 |
H14 |
118.045 |
|
H15 |
C8 |
H16 |
116.361 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.