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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 C6H5CHCH2 (Styrene)
1A' CS
1910171554
InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2 INChIKey=PPBRXRYQALVLMV-UHFFFAOYSA-N
CID/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5088 |
-0.2158 |
-0.0835 |
|
-0.0019 |
0.5527 |
-0.0835 |
| C2 |
0.0042 |
1.0833 |
-0.1170 |
|
1.0003 |
-0.4157 |
-0.1170 |
| C3 |
-1.3574 |
1.3144 |
-0.0374 |
|
0.6860 |
-1.7606 |
-0.0374 |
| C4 |
-2.2437 |
0.2520 |
0.0668 |
|
-0.6368 |
-2.1662 |
0.0668 |
| C5 |
-1.7560 |
-1.0443 |
0.0852 |
|
-1.6429 |
-1.2144 |
0.0852 |
| C6 |
-0.3922 |
-1.2736 |
0.0054 |
|
-1.3261 |
0.1318 |
0.0054 |
| C7 |
1.9535 |
-0.5031 |
-0.1466 |
|
0.2928 |
1.9959 |
-0.1466 |
| C8 |
2.9311 |
0.3262 |
0.1923 |
|
1.4361 |
2.5759 |
0.1923 |
| H9 |
0.6796 |
1.9177 |
-0.2247 |
|
2.0313 |
-0.1162 |
-0.2247 |
| H10 |
-1.7301 |
2.3271 |
-0.0675 |
|
1.4753 |
-2.4965 |
-0.0675 |
| H11 |
-3.3059 |
0.4346 |
0.1245 |
|
-0.8799 |
-3.2161 |
0.1245 |
| H12 |
-2.4368 |
-1.8786 |
0.1595 |
|
-2.6759 |
-1.5189 |
0.1595 |
| H13 |
-0.0190 |
-2.2874 |
0.0211 |
|
-2.1162 |
0.8685 |
0.0211 |
| H14 |
2.2128 |
-1.4974 |
-0.4861 |
|
-0.5234 |
2.6200 |
-0.4861 |
| H15 |
3.9647 |
0.0303 |
0.1120 |
|
1.5637 |
3.6435 |
0.1120 |
| H16 |
2.7452 |
1.3193 |
0.5707 |
|
2.2797 |
2.0198 |
0.5707 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.3941 |
2.4138 |
2.7960 |
2.4175 |
1.3924 |
1.4744 |
2.4975 |
2.1450 |
3.3882 |
3.8753 |
3.3913 |
2.1404 |
2.1698 |
3.4702 |
2.7903 |
| C2 |
1.3941 |
|
1.3834 |
2.4037 |
2.7687 |
2.3931 |
2.5135 |
3.0390 |
1.0789 |
2.1348 |
3.3817 |
3.8481 |
3.3736 |
3.4167 |
4.1045 |
2.8358 |
| C3 |
2.4138 |
1.3834 |
|
1.3874 |
2.3952 |
2.7625 |
3.7786 |
4.4069 |
2.1328 |
1.0796 |
2.1440 |
3.3763 |
3.8429 |
4.5666 |
5.4769 |
4.1474 |
| C4 |
2.7960 |
2.4037 |
1.3874 |
|
1.3851 |
2.3999 |
4.2700 |
5.1769 |
3.3772 |
2.1419 |
1.0793 |
2.1414 |
3.3764 |
4.8194 |
6.2126 |
5.1266 |
| C5 |
2.4175 |
2.7687 |
2.3952 |
1.3851 |
|
1.3852 |
3.7559 |
4.8845 |
3.8473 |
3.3749 |
2.1426 |
1.0795 |
2.1370 |
4.0352 |
5.8208 |
5.1071 |
| C6 |
1.3924 |
2.3931 |
2.7625 |
2.3999 |
1.3852 |
| 2.4737 |
3.6931 |
3.3744 |
3.8420 |
3.3796 |
2.1378 |
1.0804 |
2.6604 |
4.5491 |
4.1093 |
| C7 |
1.4744 |
2.5135 |
3.7786 |
4.2700 |
3.7559 |
2.4737 |
|
1.3260 |
2.7367 |
4.6461 |
5.3492 |
4.6110 |
2.6651 |
1.0822 |
2.0968 |
2.1125 |
| C8 |
2.4975 |
3.0390 |
4.4069 |
5.1769 |
4.8845 |
3.6931 |
1.3260 |
| 2.7885 |
5.0792 |
6.2383 |
5.8032 |
3.9451 |
2.0741 |
1.0782 |
1.0789 |
| H9 |
2.1450 |
1.0789 |
2.1328 |
3.3772 |
3.8473 |
3.3744 |
2.7367 |
2.7885 |
| 2.4494 |
4.2668 |
4.9267 |
4.2699 |
3.7526 |
3.8036 |
2.2928 |
| H10 |
3.3882 |
2.1348 |
1.0796 |
2.1419 |
3.3749 |
3.8420 |
4.6461 |
5.0792 |
2.4494 |
| 2.4701 |
4.2708 |
4.9224 |
5.5090 |
6.1432 |
4.6316 |
| H11 |
3.8753 |
3.3817 |
2.1440 |
1.0793 |
2.1426 |
3.3796 |
5.3492 |
6.2383 |
4.2668 |
2.4701 |
| 2.4713 |
4.2689 |
5.8788 |
7.2819 |
6.1317 |
| H12 |
3.3913 |
3.8481 |
3.3763 |
2.1414 |
1.0795 |
2.1378 |
4.6110 |
5.8032 |
4.9267 |
4.2708 |
2.4713 |
| 2.4560 |
4.7097 |
6.6803 |
6.1032 |
| H13 |
2.1404 |
3.3736 |
3.8429 |
3.3764 |
2.1370 |
1.0804 |
2.6651 |
3.9451 |
4.2699 |
4.9224 |
4.2689 |
2.4560 |
| 2.4212 |
4.6098 |
4.5773 |
| H14 |
2.1698 |
3.4167 |
4.5666 |
4.8194 |
4.0352 |
2.6604 |
1.0822 |
2.0741 |
3.7526 |
5.5090 |
5.8788 |
4.7097 |
2.4212 |
| 2.4002 |
3.0552 |
| H15 |
3.4702 |
4.1045 |
5.4769 |
6.2126 |
5.8208 |
4.5491 |
2.0968 |
1.0782 |
3.8036 |
6.1432 |
7.2819 |
6.6803 |
4.6098 |
2.4002 |
| 1.8329 |
| H16 |
2.7903 |
2.8358 |
4.1474 |
5.1266 |
5.1071 |
4.1093 |
2.1125 |
1.0789 |
2.2928 |
4.6316 |
6.1317 |
6.1032 |
4.5773 |
3.0552 |
1.8329 |
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Maximum atom distance is 7.2819Å
between atoms H11 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.701 |
|
C1 |
C6 |
C5 |
120.996 |
|
C1 |
C7 |
C8 |
126.128 |
|
C2 |
C1 |
C6 |
118.377 |
|
C2 |
C1 |
C7 |
122.362 |
|
C2 |
C3 |
C4 |
120.342 |
|
C3 |
C4 |
C5 |
119.516 |
|
C4 |
C5 |
C6 |
120.056 |
|
C6 |
C1 |
C7 |
119.260 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.768 |
|
C1 |
C6 |
H13 |
119.361 |
|
C1 |
C7 |
H14 |
115.290 |
|
C2 |
C3 |
H10 |
119.664 |
|
C3 |
C2 |
H9 |
119.521 |
|
C3 |
C4 |
H11 |
120.211 |
|
C4 |
C3 |
H10 |
119.991 |
|
C4 |
C5 |
H12 |
120.146 |
|
C5 |
C4 |
H11 |
120.272 |
|
C5 |
C6 |
H13 |
119.641 |
|
C6 |
C5 |
H12 |
119.798 |
|
C7 |
C8 |
H15 |
121.069 |
|
C7 |
C8 |
H16 |
122.568 |
|
C8 |
C7 |
H14 |
118.570 |
|
H15 |
C8 |
H16 |
116.359 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.