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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
B3LYP/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5705 |
0.0000 |
|
0.5254 |
-0.2223 |
0.0000 |
| C2 |
-1.0310 |
-0.4267 |
0.0000 |
|
-0.7947 |
-0.7832 |
0.0000 |
| C3 |
-0.6996 |
-1.8052 |
0.0000 |
|
-1.9352 |
0.0591 |
0.0000 |
| C4 |
0.6644 |
-2.2220 |
0.0000 |
|
-1.7875 |
1.4778 |
0.0000 |
| C5 |
1.6961 |
-1.2435 |
0.0000 |
|
-0.4843 |
2.0466 |
0.0000 |
| C6 |
1.3647 |
0.1384 |
0.0000 |
|
0.6592 |
1.2029 |
0.0000 |
| C7 |
-0.2824 |
2.0370 |
0.0000 |
|
1.7659 |
-1.0539 |
0.0000 |
| C8 |
-1.5125 |
2.6416 |
0.0000 |
|
1.8435 |
-2.4223 |
0.0000 |
| H9 |
-2.0811 |
-0.1277 |
0.0000 |
|
-0.9285 |
-1.8668 |
0.0000 |
| H10 |
-1.4975 |
-2.5530 |
0.0000 |
|
-2.9347 |
-0.3843 |
0.0000 |
| H11 |
0.9138 |
-3.2862 |
0.0000 |
|
-2.6704 |
2.1221 |
0.0000 |
| H12 |
2.7449 |
-1.5511 |
0.0000 |
|
-0.3589 |
3.1324 |
0.0000 |
| H13 |
2.1615 |
0.8880 |
0.0000 |
|
1.6601 |
1.6446 |
0.0000 |
| H14 |
0.6091 |
2.6760 |
0.0000 |
|
2.7018 |
-0.4818 |
0.0000 |
| H15 |
-1.5975 |
3.7331 |
0.0000 |
|
2.8156 |
-2.9259 |
0.0000 |
| H16 |
-2.4517 |
2.0808 |
0.0000 |
|
0.9610 |
-3.0687 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.4343 |
2.4766 |
2.8705 |
2.4835 |
1.4315 |
1.4934 |
2.5646 |
2.1951 |
3.4639 |
3.9635 |
3.4693 |
2.1847 |
2.1918 |
3.5432 |
2.8796 |
| C2 |
1.4343 |
|
1.4178 |
2.4693 |
2.8468 |
2.4614 |
2.5748 |
3.1058 |
1.0919 |
2.1769 |
3.4582 |
3.9398 |
3.4525 |
3.5094 |
4.1982 |
2.8820 |
| C3 |
2.4766 |
1.4178 |
|
1.4263 |
2.4607 |
2.8353 |
3.8648 |
4.5206 |
2.1732 |
1.0935 |
2.1901 |
3.4539 |
3.9293 |
4.6684 |
5.6107 |
4.2628 |
| C4 |
2.8705 |
2.4693 |
1.4263 |
|
1.4219 |
2.4621 |
4.3630 |
5.3286 |
3.4531 |
2.1871 |
1.0930 |
2.1860 |
3.4516 |
4.8983 |
6.3703 |
5.3127 |
| C5 |
2.4835 |
2.8468 |
2.4607 |
1.4219 |
|
1.4211 |
3.8310 |
5.0388 |
3.9386 |
3.4516 |
2.1874 |
1.0930 |
2.1817 |
4.0675 |
5.9679 |
5.3156 |
| C6 |
1.4315 |
2.4614 |
2.8353 |
2.4621 |
1.4211 |
| 2.5135 |
3.8137 |
3.4561 |
3.9288 |
3.4542 |
2.1817 |
1.0940 |
2.6477 |
4.6580 |
4.2823 |
| C7 |
1.4934 |
2.5748 |
3.8648 |
4.3630 |
3.8310 |
2.5135 |
|
1.3706 |
2.8144 |
4.7480 |
5.4560 |
4.6946 |
2.7005 |
1.0969 |
2.1462 |
2.1697 |
| C8 |
2.5646 |
3.1058 |
4.5206 |
5.3286 |
5.0388 |
3.8137 |
1.3706 |
| 2.8271 |
5.1946 |
6.4052 |
5.9754 |
4.0710 |
2.1219 |
1.0948 |
1.0939 |
| H9 |
2.1951 |
1.0919 |
2.1732 |
3.4531 |
3.9386 |
3.4561 |
2.8144 |
2.8271 |
| 2.4945 |
4.3527 |
5.0316 |
4.3625 |
3.8856 |
3.8910 |
2.2394 |
| H10 |
3.4639 |
2.1769 |
1.0935 |
2.1871 |
3.4516 |
3.9288 |
4.7480 |
5.1946 |
2.4945 |
| 2.5203 |
4.3591 |
5.0228 |
5.6373 |
6.2869 |
4.7310 |
| H11 |
3.9635 |
3.4582 |
2.1901 |
1.0930 |
2.1874 |
3.4542 |
5.4560 |
6.4052 |
4.3527 |
2.5203 |
| 2.5226 |
4.3567 |
5.9700 |
7.4551 |
6.3350 |
| H12 |
3.4693 |
3.9398 |
3.4539 |
2.1860 |
1.0930 |
2.1817 |
4.6946 |
5.9754 |
5.0316 |
4.3591 |
2.5226 |
| 2.5080 |
4.7361 |
6.8396 |
6.3401 |
| H13 |
2.1847 |
3.4525 |
3.9293 |
3.4516 |
2.1817 |
1.0940 |
2.7005 |
4.0710 |
4.3625 |
5.0228 |
4.3567 |
2.5080 |
| 2.3678 |
4.7143 |
4.7649 |
| H14 |
2.1918 |
3.5094 |
4.6684 |
4.8983 |
4.0675 |
2.6477 |
1.0969 |
2.1219 |
3.8856 |
5.6373 |
5.9700 |
4.7361 |
2.3678 |
| 2.4468 |
3.1181 |
| H15 |
3.5432 |
4.1982 |
5.6107 |
6.3703 |
5.9679 |
4.6580 |
2.1462 |
1.0948 |
3.8910 |
6.2869 |
7.4551 |
6.8396 |
4.7143 |
2.4468 |
| 1.8601 |
| H16 |
2.8796 |
2.8820 |
4.2628 |
5.3127 |
5.3156 |
4.2823 |
2.1697 |
1.0939 |
2.2394 |
4.7310 |
6.3350 |
6.3401 |
4.7649 |
3.1181 |
1.8601 |
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Maximum atom distance is 7.4551Å
between atoms H11 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.530 |
|
C1 |
C6 |
C5 |
121.055 |
|
C1 |
C7 |
C8 |
127.078 |
|
C2 |
C1 |
C6 |
118.387 |
|
C2 |
C1 |
C7 |
123.143 |
|
C2 |
C3 |
C4 |
120.506 |
|
C3 |
C4 |
C5 |
119.526 |
|
C4 |
C5 |
C6 |
119.997 |
|
C6 |
C1 |
C7 |
118.470 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
120.065 |
|
C1 |
C6 |
H13 |
119.179 |
|
C1 |
C7 |
H14 |
114.729 |
|
C2 |
C3 |
H10 |
119.626 |
|
C3 |
C2 |
H9 |
119.405 |
|
C3 |
C4 |
H11 |
120.180 |
|
C4 |
C3 |
H10 |
119.868 |
|
C4 |
C5 |
H12 |
120.171 |
|
C5 |
C4 |
H11 |
120.295 |
|
C5 |
C6 |
H13 |
119.766 |
|
C6 |
C5 |
H12 |
119.833 |
|
C7 |
C8 |
H15 |
120.630 |
|
C7 |
C8 |
H16 |
122.981 |
|
C8 |
C7 |
H14 |
118.192 |
|
H15 |
C8 |
H16 |
116.388 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.