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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
B1B95/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5592 |
0.0000 |
|
-0.0024 |
-0.5592 |
-0.0012 |
| C2 |
-1.0090 |
-0.4186 |
0.0000 |
|
-1.0071 |
0.4230 |
0.0011 |
| C3 |
-0.6889 |
-1.7719 |
0.0000 |
|
-0.6812 |
1.7748 |
0.0040 |
| C4 |
0.6460 |
-2.1824 |
0.0000 |
|
0.6555 |
2.1796 |
0.0047 |
| C5 |
1.6586 |
-1.2248 |
0.0000 |
|
1.6639 |
1.2176 |
0.0025 |
| C6 |
1.3360 |
0.1298 |
0.0000 |
|
1.3354 |
-0.1356 |
-0.0005 |
| C7 |
-0.2760 |
2.0012 |
0.0000 |
|
-0.2846 |
-2.0000 |
-0.0044 |
| C8 |
-1.4727 |
2.6016 |
0.0000 |
|
-1.4840 |
-2.5952 |
-0.0055 |
| H9 |
-2.0502 |
-0.1171 |
0.0000 |
|
-2.0497 |
0.1260 |
0.0006 |
| H10 |
-1.4826 |
-2.5104 |
0.0000 |
|
-1.4716 |
2.5168 |
0.0058 |
| H11 |
0.8910 |
-3.2381 |
0.0000 |
|
0.9051 |
3.2342 |
0.0070 |
| H12 |
2.6981 |
-1.5323 |
0.0000 |
|
2.7047 |
1.5205 |
0.0030 |
| H13 |
2.1273 |
0.8726 |
0.0000 |
|
2.1235 |
-0.8818 |
-0.0023 |
| H14 |
0.6143 |
2.6277 |
0.0000 |
|
0.6029 |
-2.6303 |
-0.0059 |
| H15 |
-1.5555 |
3.6817 |
0.0000 |
|
-1.5714 |
-3.6749 |
-0.0079 |
| H16 |
-2.4071 |
2.0510 |
0.0000 |
|
-2.4160 |
-2.0406 |
-0.0042 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.4050 |
2.4307 |
2.8167 |
2.4359 |
1.4033 |
1.4682 |
2.5180 |
2.1589 |
3.4088 |
3.9005 |
3.4138 |
2.1503 |
2.1578 |
3.4885 |
2.8319 |
| C2 |
1.4050 |
|
1.3906 |
2.4187 |
2.7868 |
2.4082 |
2.5284 |
3.0556 |
1.0840 |
2.1447 |
3.4000 |
3.8707 |
3.3917 |
3.4518 |
4.1366 |
2.8379 |
| C3 |
2.4307 |
1.3906 |
|
1.3966 |
2.4104 |
2.7778 |
3.7956 |
4.4431 |
2.1427 |
1.0841 |
2.1555 |
3.3954 |
3.8632 |
4.5885 |
5.5220 |
4.1913 |
| C4 |
2.8167 |
2.4187 |
1.3966 |
|
1.3937 |
2.4130 |
4.2841 |
5.2322 |
3.3964 |
2.1537 |
1.0838 |
2.1525 |
3.3952 |
4.8102 |
6.2637 |
5.2196 |
| C5 |
2.4359 |
2.7868 |
2.4104 |
1.3937 |
|
1.3925 |
3.7616 |
4.9443 |
3.8707 |
3.3941 |
2.1547 |
1.0839 |
2.1491 |
3.9915 |
5.8655 |
5.2212 |
| C6 |
1.4033 |
2.4082 |
2.7778 |
2.4130 |
1.3925 |
| 2.4699 |
3.7414 |
3.3952 |
3.8619 |
3.3972 |
2.1489 |
1.0854 |
2.6001 |
4.5800 |
4.2074 |
| C7 |
1.4682 |
2.5284 |
3.7956 |
4.2841 |
3.7616 |
2.4699 |
|
1.3389 |
2.7632 |
4.6702 |
5.3678 |
4.6185 |
2.6551 |
1.0886 |
2.1121 |
2.1317 |
| C8 |
2.5180 |
3.0556 |
4.4431 |
5.2322 |
4.9443 |
3.7414 |
1.3389 |
| 2.7794 |
5.1120 |
6.3000 |
5.8723 |
3.9937 |
2.0871 |
1.0833 |
1.0846 |
| H9 |
2.1589 |
1.0840 |
2.1427 |
3.3964 |
3.8707 |
3.3952 |
2.7632 |
2.7794 |
| 2.4597 |
4.2885 |
4.9546 |
4.2931 |
3.8254 |
3.8309 |
2.1973 |
| H10 |
3.4088 |
2.1447 |
1.0841 |
2.1537 |
3.3941 |
3.8619 |
4.6702 |
5.1120 |
2.4597 |
| 2.4826 |
4.2935 |
4.9473 |
5.5494 |
6.1925 |
4.6542 |
| H11 |
3.9005 |
3.4000 |
2.1555 |
1.0838 |
2.1547 |
3.3972 |
5.3678 |
6.3000 |
4.2885 |
2.4826 |
| 2.4850 |
4.2927 |
5.8724 |
7.3396 |
6.2332 |
| H12 |
3.4138 |
3.8707 |
3.3954 |
2.1525 |
1.0839 |
2.1489 |
4.6185 |
5.8723 |
4.9546 |
4.2935 |
2.4850 |
| 2.4717 |
4.6527 |
6.7289 |
6.2372 |
| H13 |
2.1503 |
3.3917 |
3.8632 |
3.3952 |
2.1491 |
1.0854 |
2.6551 |
3.9937 |
4.2931 |
4.9473 |
4.2927 |
2.4717 |
| 2.3172 |
4.6318 |
4.6851 |
| H14 |
2.1578 |
3.4518 |
4.5885 |
4.8102 |
3.9915 |
2.6001 |
1.0886 |
2.0871 |
3.8254 |
5.5494 |
5.8724 |
4.6527 |
2.3172 |
| 2.4122 |
3.0759 |
| H15 |
3.4885 |
4.1366 |
5.5220 |
6.2637 |
5.8655 |
4.5800 |
2.1121 |
1.0833 |
3.8309 |
6.1925 |
7.3396 |
6.7289 |
4.6318 |
2.4122 |
| 1.8397 |
| H16 |
2.8319 |
2.8379 |
4.1913 |
5.2196 |
5.2212 |
4.2074 |
2.1317 |
1.0846 |
2.1973 |
4.6542 |
6.2332 |
6.2372 |
4.6851 |
3.0759 |
1.8397 |
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Maximum atom distance is 7.3396Å
between atoms H11 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.794 |
|
C1 |
C6 |
C5 |
121.216 |
|
C1 |
C7 |
C8 |
127.475 |
|
C2 |
C1 |
C6 |
118.081 |
|
C2 |
C1 |
C7 |
123.268 |
|
C2 |
C3 |
C4 |
120.403 |
|
C3 |
C4 |
C5 |
119.502 |
|
C4 |
C5 |
C6 |
120.004 |
|
C6 |
C1 |
C7 |
118.652 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.750 |
|
C1 |
C6 |
H13 |
118.993 |
|
C1 |
C7 |
H14 |
114.301 |
|
C2 |
C3 |
H10 |
119.631 |
|
C3 |
C2 |
H9 |
119.456 |
|
C3 |
C4 |
H11 |
120.159 |
|
C4 |
C3 |
H10 |
119.966 |
|
C4 |
C5 |
H12 |
120.119 |
|
C5 |
C4 |
H11 |
120.339 |
|
C5 |
C6 |
H13 |
119.791 |
|
C6 |
C5 |
H12 |
119.877 |
|
C7 |
C8 |
H15 |
121.023 |
|
C7 |
C8 |
H16 |
122.853 |
|
C8 |
C7 |
H14 |
118.225 |
|
H15 |
C8 |
H16 |
116.125 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.