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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
B3PW91/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5609 |
0.0000 |
|
0.5170 |
-0.2176 |
0.0000 |
| C2 |
-1.0074 |
-0.4209 |
0.0000 |
|
-0.7787 |
-0.7653 |
0.0000 |
| C3 |
-0.6858 |
-1.7744 |
0.0000 |
|
-1.9014 |
0.0562 |
0.0000 |
| C4 |
0.6507 |
-2.1846 |
0.0000 |
|
-1.7611 |
1.4472 |
0.0000 |
| C5 |
1.6621 |
-1.2248 |
0.0000 |
|
-0.4841 |
2.0070 |
0.0000 |
| C6 |
1.3376 |
0.1311 |
0.0000 |
|
0.6397 |
1.1820 |
0.0000 |
| C7 |
-0.2819 |
2.0040 |
0.0000 |
|
1.7377 |
-1.0371 |
0.0000 |
| C8 |
-1.4808 |
2.6029 |
0.0000 |
|
1.8246 |
-2.3745 |
0.0000 |
| H9 |
-2.0576 |
-0.1223 |
0.0000 |
|
-0.9109 |
-1.8491 |
0.0000 |
| H10 |
-1.4849 |
-2.5194 |
0.0000 |
|
-2.8981 |
-0.3914 |
0.0000 |
| H11 |
0.8995 |
-3.2481 |
0.0000 |
|
-2.6449 |
2.0890 |
0.0000 |
| H12 |
2.7104 |
-1.5324 |
0.0000 |
|
-0.3610 |
3.0926 |
0.0000 |
| H13 |
2.1353 |
0.8790 |
0.0000 |
|
1.6384 |
1.6271 |
0.0000 |
| H14 |
0.6102 |
2.6410 |
0.0000 |
|
2.6709 |
-0.4620 |
0.0000 |
| H15 |
-1.5594 |
3.6919 |
0.0000 |
|
2.7979 |
-2.8694 |
0.0000 |
| H16 |
-2.4204 |
2.0448 |
0.0000 |
|
0.9459 |
-3.0240 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.4067 |
2.4339 |
2.8216 |
2.4395 |
1.4049 |
1.4703 |
2.5224 |
2.1681 |
3.4195 |
3.9138 |
3.4246 |
2.1588 |
2.1677 |
3.4978 |
2.8390 |
| C2 |
1.4067 |
|
1.3911 |
2.4207 |
2.7879 |
2.4091 |
2.5311 |
3.0606 |
1.0919 |
2.1521 |
3.4102 |
3.8804 |
3.4009 |
3.4629 |
4.1497 |
2.8419 |
| C3 |
2.4339 |
1.3911 |
|
1.3980 |
2.4113 |
2.7793 |
3.7999 |
4.4488 |
2.1474 |
1.0926 |
2.1645 |
3.4048 |
3.8728 |
4.6016 |
5.5356 |
4.1946 |
| C4 |
2.8216 |
2.4207 |
1.3980 |
|
1.3943 |
2.4154 |
4.2911 |
5.2405 |
3.4042 |
2.1617 |
1.0923 |
2.1605 |
3.4043 |
4.8257 |
6.2783 |
5.2268 |
| C5 |
2.4395 |
2.7879 |
2.4113 |
1.3943 |
|
1.3942 |
3.7688 |
4.9526 |
3.8797 |
3.4029 |
2.1623 |
1.0925 |
2.1563 |
4.0063 |
5.8780 |
5.2303 |
| C6 |
1.4049 |
2.4091 |
2.7793 |
2.4154 |
1.3942 |
| 2.4759 |
3.7487 |
3.4046 |
3.8719 |
3.4076 |
2.1568 |
1.0934 |
2.6131 |
4.5904 |
4.2171 |
| C7 |
1.4703 |
2.5311 |
3.7999 |
4.2911 |
3.7688 |
2.4759 |
|
1.3402 |
2.7703 |
4.6806 |
5.3833 |
4.6324 |
2.6661 |
1.0961 |
2.1169 |
2.1389 |
| C8 |
2.5224 |
3.0606 |
4.4488 |
5.2405 |
4.9526 |
3.7487 |
1.3402 |
| 2.7855 |
5.1222 |
6.3167 |
5.8878 |
4.0060 |
2.0913 |
1.0918 |
1.0928 |
| H9 |
2.1681 |
1.0919 |
2.1474 |
3.4042 |
3.8797 |
3.4046 |
2.7703 |
2.7855 |
| 2.4646 |
4.3030 |
4.9722 |
4.3108 |
3.8409 |
3.8465 |
2.1972 |
| H10 |
3.4195 |
2.1521 |
1.0926 |
2.1617 |
3.4029 |
3.8719 |
4.6806 |
5.1222 |
2.4646 |
| 2.4933 |
4.3099 |
4.9653 |
5.5694 |
6.2117 |
4.6591 |
| H11 |
3.9138 |
3.4102 |
2.1645 |
1.0923 |
2.1623 |
3.4076 |
5.3833 |
6.3167 |
4.3030 |
2.4933 |
| 2.4946 |
4.3081 |
5.8962 |
7.3628 |
6.2480 |
| H12 |
3.4246 |
3.8804 |
3.4048 |
2.1605 |
1.0925 |
2.1568 |
4.6324 |
5.8878 |
4.9722 |
4.3099 |
2.4946 |
| 2.4790 |
4.6720 |
6.7472 |
6.2547 |
| H13 |
2.1588 |
3.4009 |
3.8728 |
3.4043 |
2.1563 |
1.0934 |
2.6661 |
4.0060 |
4.3108 |
4.9653 |
4.3081 |
2.4790 |
| 2.3304 |
4.6436 |
4.7024 |
| H14 |
2.1677 |
3.4629 |
4.6016 |
4.8257 |
4.0063 |
2.6131 |
1.0961 |
2.0913 |
3.8409 |
5.5694 |
5.8962 |
4.6720 |
2.3304 |
| 2.4107 |
3.0886 |
| H15 |
3.4978 |
4.1497 |
5.5356 |
6.2783 |
5.8780 |
4.5904 |
2.1169 |
1.0918 |
3.8465 |
6.2117 |
7.3628 |
6.7472 |
4.6436 |
2.4107 |
| 1.8585 |
| H16 |
2.8390 |
2.8419 |
4.1946 |
5.2268 |
5.2303 |
4.2171 |
2.1389 |
1.0928 |
2.1972 |
4.6591 |
6.2480 |
6.2547 |
4.7024 |
3.0886 |
1.8585 |
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Maximum atom distance is 7.3628Å
between atoms H11 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.893 |
|
C1 |
C6 |
C5 |
121.273 |
|
C1 |
C7 |
C8 |
127.594 |
|
C2 |
C1 |
C6 |
117.925 |
|
C2 |
C1 |
C7 |
123.211 |
|
C2 |
C3 |
C4 |
120.434 |
|
C3 |
C4 |
C5 |
119.433 |
|
C4 |
C5 |
C6 |
120.043 |
|
C6 |
C1 |
C7 |
118.864 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.863 |
|
C1 |
C6 |
H13 |
119.036 |
|
C1 |
C7 |
H14 |
114.479 |
|
C2 |
C3 |
H10 |
119.622 |
|
C3 |
C2 |
H9 |
119.244 |
|
C3 |
C4 |
H11 |
120.231 |
|
C4 |
C3 |
H10 |
119.944 |
|
C4 |
C5 |
H12 |
120.143 |
|
C5 |
C4 |
H11 |
120.336 |
|
C5 |
C6 |
H13 |
119.691 |
|
C6 |
C5 |
H12 |
119.814 |
|
C7 |
C8 |
H15 |
120.672 |
|
C7 |
C8 |
H16 |
122.750 |
|
C8 |
C7 |
H14 |
117.927 |
|
H15 |
C8 |
H16 |
116.578 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.