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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
HF/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5470 |
0.0000 |
|
-0.0021 |
0.5470 |
0.0028 |
| C2 |
-0.9997 |
-0.4180 |
0.0000 |
|
1.0013 |
-0.4142 |
-0.0018 |
| C3 |
-0.6877 |
-1.7571 |
0.0000 |
|
0.6943 |
-1.7545 |
-0.0086 |
| C4 |
0.6310 |
-2.1691 |
0.0000 |
|
-0.6228 |
-2.1715 |
-0.0111 |
| C5 |
1.6333 |
-1.2259 |
0.0000 |
|
-1.6286 |
-1.2321 |
-0.0066 |
| C6 |
1.3173 |
0.1169 |
0.0000 |
|
-1.3177 |
0.1119 |
0.0002 |
| C7 |
-0.2689 |
1.9976 |
0.0000 |
|
0.2613 |
1.9986 |
0.0101 |
| C8 |
-1.4379 |
2.6008 |
0.0000 |
|
1.4280 |
2.6062 |
0.0135 |
| H9 |
-2.0291 |
-0.1259 |
0.0000 |
|
2.0296 |
-0.1182 |
-0.0000 |
| H10 |
-1.4753 |
-2.4846 |
0.0000 |
|
1.4847 |
-2.4789 |
-0.0121 |
| H11 |
0.8706 |
-3.2139 |
0.0000 |
|
-0.8584 |
-3.2171 |
-0.0164 |
| H12 |
2.6607 |
-1.5321 |
0.0000 |
|
-2.6548 |
-1.5421 |
-0.0085 |
| H13 |
2.1056 |
0.8445 |
0.0000 |
|
-2.1087 |
0.8364 |
0.0036 |
| H14 |
0.6082 |
2.6183 |
0.0000 |
|
-0.6181 |
2.6160 |
0.0130 |
| H15 |
-1.4962 |
3.6709 |
0.0000 |
|
1.4822 |
3.6765 |
0.0189 |
| H16 |
-2.3688 |
2.0702 |
0.0000 |
|
2.3610 |
2.0791 |
0.0111 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.3895 |
2.4046 |
2.7885 |
2.4106 |
1.3858 |
1.4753 |
2.5071 |
2.1378 |
3.3715 |
3.8603 |
3.3766 |
2.1265 |
2.1587 |
3.4637 |
2.8163 |
| C2 |
1.3895 |
|
1.3749 |
2.3928 |
2.7541 |
2.3779 |
2.5238 |
3.0505 |
1.0701 |
2.1206 |
3.3637 |
3.8261 |
3.3521 |
3.4358 |
4.1190 |
2.8401 |
| C3 |
2.4046 |
1.3749 |
|
1.3816 |
2.3810 |
2.7444 |
3.7780 |
4.4220 |
2.1120 |
1.0722 |
2.1331 |
3.3559 |
3.8171 |
4.5633 |
5.4879 |
4.1803 |
| C4 |
2.7885 |
2.3928 |
1.3816 |
|
1.3763 |
2.3868 |
4.2628 |
5.1993 |
3.3543 |
2.1298 |
1.0718 |
2.1273 |
3.3550 |
4.7875 |
6.2154 |
5.1934 |
| C5 |
2.4106 |
2.7541 |
2.3810 |
1.3763 |
|
1.3795 |
3.7429 |
4.9067 |
3.8240 |
3.3537 |
2.1292 |
1.0721 |
2.1235 |
3.9785 |
5.8114 |
5.1847 |
| C6 |
1.3858 |
2.3779 |
2.7444 |
2.3868 |
1.3795 |
| 2.4603 |
3.7096 |
3.3553 |
3.8166 |
3.3606 |
2.1269 |
1.0727 |
2.6000 |
4.5329 |
4.1717 |
| C7 |
1.4753 |
2.5238 |
3.7780 |
4.2628 |
3.7429 |
2.4603 |
|
1.3154 |
2.7582 |
4.6417 |
5.3346 |
4.5871 |
2.6397 |
1.0745 |
2.0751 |
2.1012 |
| C8 |
2.5071 |
3.0505 |
4.4220 |
5.1993 |
4.9067 |
3.7096 |
1.3154 |
| 2.7901 |
5.0855 |
6.2561 |
5.8206 |
3.9549 |
2.0462 |
1.0717 |
1.0715 |
| H9 |
2.1378 |
1.0701 |
2.1120 |
3.3543 |
3.8240 |
3.3553 |
2.7582 |
2.7901 |
| 2.4228 |
4.2360 |
4.8961 |
4.2470 |
3.8061 |
3.8341 |
2.2222 |
| H10 |
3.3715 |
2.1206 |
1.0722 |
2.1298 |
3.3537 |
3.8166 |
4.6417 |
5.0855 |
2.4228 |
| 2.4566 |
4.2442 |
4.8893 |
5.5119 |
6.1556 |
4.6416 |
| H11 |
3.8603 |
3.3637 |
2.1331 |
1.0718 |
2.1292 |
3.3606 |
5.3346 |
6.2561 |
4.2360 |
2.4566 |
| 2.4562 |
4.2421 |
5.8381 |
7.2802 |
6.1980 |
| H12 |
3.3766 |
3.8261 |
3.3559 |
2.1273 |
1.0721 |
2.1269 |
4.5871 |
5.8206 |
4.8961 |
4.2442 |
2.4562 |
| 2.4405 |
4.6301 |
6.6596 |
6.1865 |
| H13 |
2.1265 |
3.3521 |
3.8171 |
3.3550 |
2.1235 |
1.0727 |
2.6397 |
3.9549 |
4.2470 |
4.8893 |
4.2421 |
2.4405 |
| 2.3214 |
4.5784 |
4.6392 |
| H14 |
2.1587 |
3.4358 |
4.5633 |
4.7875 |
3.9785 |
2.6000 |
1.0745 |
2.0462 |
3.8061 |
5.5119 |
5.8381 |
4.6301 |
2.3214 |
| 2.3529 |
3.0271 |
| H15 |
3.4637 |
4.1190 |
5.4879 |
6.2154 |
5.8114 |
4.5329 |
2.0751 |
1.0717 |
3.8341 |
6.1556 |
7.2802 |
6.6596 |
4.5784 |
2.3529 |
| 1.8232 |
| H16 |
2.8163 |
2.8401 |
4.1803 |
5.1934 |
5.1847 |
4.1717 |
2.1012 |
1.0715 |
2.2222 |
4.6416 |
6.1980 |
6.1865 |
4.6392 |
3.0271 |
1.8232 |
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Maximum atom distance is 7.2802Å
between atoms H11 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.874 |
|
C1 |
C6 |
C5 |
121.323 |
|
C1 |
C7 |
C8 |
127.796 |
|
C2 |
C1 |
C6 |
117.927 |
|
C2 |
C1 |
C7 |
123.488 |
|
C2 |
C3 |
C4 |
120.468 |
|
C3 |
C4 |
C5 |
119.385 |
|
C4 |
C5 |
C6 |
120.023 |
|
C6 |
C1 |
C7 |
118.586 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
120.167 |
|
C1 |
C6 |
H13 |
119.210 |
|
C1 |
C7 |
H14 |
114.783 |
|
C2 |
C3 |
H10 |
119.611 |
|
C3 |
C2 |
H9 |
118.959 |
|
C3 |
C4 |
H11 |
120.268 |
|
C4 |
C3 |
H10 |
119.921 |
|
C4 |
C5 |
H12 |
120.143 |
|
C5 |
C4 |
H11 |
120.347 |
|
C5 |
C6 |
H13 |
119.467 |
|
C6 |
C5 |
H12 |
119.834 |
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C7 |
C8 |
H15 |
120.408 |
|
C7 |
C8 |
H16 |
123.026 |
|
C8 |
C7 |
H14 |
117.421 |
|
H15 |
C8 |
H16 |
116.566 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.