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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/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5143 |
-0.2199 |
-0.0001 |
|
-0.4023 |
-0.3886 |
-0.0001 |
| C2 |
-0.0075 |
1.0904 |
-0.0002 |
|
1.0020 |
-0.4302 |
-0.0002 |
| C3 |
1.3609 |
1.3267 |
-0.0001 |
|
1.7509 |
0.7393 |
-0.0001 |
| C4 |
2.2624 |
0.2607 |
0.0001 |
|
1.1184 |
1.9838 |
0.0001 |
| C5 |
1.7784 |
-1.0443 |
0.0001 |
|
-0.2722 |
2.0443 |
0.0001 |
| C6 |
0.4061 |
-1.2788 |
0.0000 |
|
-1.0209 |
0.8706 |
0.0000 |
| C7 |
-1.9535 |
-0.5273 |
-0.0002 |
|
-1.2442 |
-1.5957 |
-0.0002 |
| C8 |
-2.9741 |
0.3341 |
0.0003 |
|
-0.8465 |
-2.8705 |
0.0003 |
| H9 |
-0.6891 |
1.9344 |
-0.0004 |
|
1.5153 |
-1.3859 |
-0.0004 |
| H10 |
1.7294 |
2.3478 |
-0.0001 |
|
2.8350 |
0.6825 |
-0.0001 |
| H11 |
3.3312 |
0.4488 |
0.0002 |
|
1.7066 |
2.8958 |
0.0002 |
| H12 |
2.4686 |
-1.8820 |
0.0003 |
|
-0.7763 |
3.0056 |
0.0003 |
| H13 |
0.0368 |
-2.3006 |
0.0000 |
|
-2.1059 |
0.9269 |
0.0000 |
| H14 |
-2.1878 |
-1.5908 |
-0.0008 |
|
-2.3152 |
-1.3988 |
-0.0008 |
| H15 |
-3.9995 |
-0.0179 |
0.0002 |
|
-1.5689 |
-3.6789 |
0.0002 |
| H16 |
-2.8396 |
1.4108 |
0.0009 |
|
0.1980 |
-3.1646 |
0.0009 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.4050 |
2.4308 |
2.8180 |
2.4364 |
1.4030 |
1.4716 |
2.5213 |
2.1614 |
3.4099 |
3.9032 |
3.4148 |
2.1524 |
2.1633 |
3.4910 |
2.8401 |
| C2 |
1.4050 |
|
1.3887 |
2.4168 |
2.7833 |
2.4051 |
2.5306 |
3.0614 |
1.0848 |
2.1443 |
3.3998 |
3.8687 |
3.3913 |
3.4558 |
4.1429 |
2.8501 |
| C3 |
2.4308 |
1.3887 |
|
1.3960 |
2.4075 |
2.7750 |
3.7978 |
4.4472 |
2.1382 |
1.0856 |
2.1570 |
3.3946 |
3.8614 |
4.5940 |
5.5265 |
4.2014 |
| C4 |
2.8180 |
2.4168 |
1.3960 |
|
1.3919 |
2.4116 |
4.2889 |
5.2369 |
3.3930 |
2.1541 |
1.0852 |
2.1527 |
3.3931 |
4.8200 |
6.2680 |
5.2300 |
| C5 |
2.4364 |
2.7833 |
2.4075 |
1.3919 |
|
1.3922 |
3.7675 |
4.9483 |
3.8680 |
3.3925 |
2.1542 |
1.0855 |
2.1474 |
4.0036 |
5.8683 |
5.2300 |
| C6 |
1.4030 |
2.4051 |
2.7750 |
2.4116 |
1.3922 |
| 2.4764 |
3.7452 |
3.3947 |
3.8605 |
3.3972 |
2.1490 |
1.0864 |
2.6126 |
4.5824 |
4.2152 |
| C7 |
1.4716 |
2.5306 |
3.7978 |
4.2889 |
3.7675 |
2.4764 |
|
1.3355 |
2.7675 |
4.6723 |
5.3741 |
4.6250 |
2.6657 |
1.0890 |
2.1084 |
2.1311 |
| C8 |
2.5213 |
3.0614 |
4.4472 |
5.2369 |
4.9483 |
3.7452 |
1.3355 |
| 2.7897 |
5.1164 |
6.3063 |
5.8766 |
4.0008 |
2.0792 |
1.0841 |
1.0851 |
| H9 |
2.1614 |
1.0848 |
2.1382 |
3.3930 |
3.8680 |
3.3947 |
2.7675 |
2.7897 |
| 2.4535 |
4.2859 |
4.9534 |
4.2967 |
3.8305 |
3.8432 |
2.2133 |
| H10 |
3.4099 |
2.1443 |
1.0856 |
2.1541 |
3.3925 |
3.8605 |
4.6723 |
5.1164 |
2.4535 |
| 2.4844 |
4.2940 |
4.9470 |
5.5549 |
6.1981 |
4.6641 |
| H11 |
3.9032 |
3.3998 |
2.1570 |
1.0852 |
2.1542 |
3.3972 |
5.3741 |
6.3063 |
4.2859 |
2.4844 |
| 2.4853 |
4.2909 |
5.8838 |
7.3455 |
6.2453 |
| H12 |
3.4148 |
3.8687 |
3.3946 |
2.1527 |
1.0855 |
2.1490 |
4.6250 |
5.8766 |
4.9534 |
4.2940 |
2.4853 |
| 2.4676 |
4.6655 |
6.7314 |
6.2466 |
| H13 |
2.1524 |
3.3913 |
3.8614 |
3.3931 |
2.1474 |
1.0864 |
2.6657 |
4.0008 |
4.2967 |
4.9470 |
4.2909 |
2.4676 |
| 2.3351 |
4.6370 |
4.6955 |
| H14 |
2.1633 |
3.4558 |
4.5940 |
4.8200 |
4.0036 |
2.6126 |
1.0890 |
2.0792 |
3.8305 |
5.5549 |
5.8838 |
4.6655 |
2.3351 |
| 2.3992 |
3.0715 |
| H15 |
3.4910 |
4.1429 |
5.5265 |
6.2680 |
5.8683 |
4.5824 |
2.1084 |
1.0841 |
3.8432 |
6.1981 |
7.3455 |
6.7314 |
4.6370 |
2.3992 |
| 1.8403 |
| H16 |
2.8401 |
2.8501 |
4.2014 |
5.2300 |
5.2300 |
4.2152 |
2.1311 |
1.0851 |
2.2133 |
4.6641 |
6.2453 |
6.2466 |
4.6955 |
3.0715 |
1.8403 |
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Maximum atom distance is 7.3455Å
between atoms H11 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.939 |
|
C1 |
C6 |
C5 |
121.302 |
|
C1 |
C7 |
C8 |
127.779 |
|
C2 |
C1 |
C6 |
117.858 |
|
C2 |
C1 |
C7 |
123.200 |
|
C2 |
C3 |
C4 |
120.424 |
|
C3 |
C4 |
C5 |
119.432 |
|
C4 |
C5 |
C6 |
120.045 |
|
C6 |
C1 |
C7 |
118.942 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.934 |
|
C1 |
C6 |
H13 |
119.132 |
|
C1 |
C7 |
H14 |
114.480 |
|
C2 |
C3 |
H10 |
119.636 |
|
C3 |
C2 |
H9 |
119.127 |
|
C3 |
C4 |
H11 |
120.238 |
|
C4 |
C3 |
H10 |
119.940 |
|
C4 |
C5 |
H12 |
120.163 |
|
C5 |
C4 |
H11 |
120.330 |
|
C5 |
C6 |
H13 |
119.566 |
|
C6 |
C5 |
H12 |
119.792 |
|
C7 |
C8 |
H15 |
120.891 |
|
C7 |
C8 |
H16 |
123.047 |
|
C8 |
C7 |
H14 |
117.742 |
|
H15 |
C8 |
H16 |
116.062 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.