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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
B2PLYP/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5139 |
-0.2238 |
-0.0653 |
|
0.5129 |
0.2259 |
-0.0653 |
| C2 |
0.0132 |
1.0895 |
-0.0917 |
|
0.0177 |
-1.0894 |
-0.0917 |
| C3 |
-1.3583 |
1.3298 |
-0.0296 |
|
-1.3527 |
-1.3354 |
-0.0296 |
| C4 |
-2.2598 |
0.2630 |
0.0524 |
|
-2.2587 |
-0.2724 |
0.0524 |
| C5 |
-1.7764 |
-1.0468 |
0.0669 |
|
-1.7808 |
1.0394 |
0.0669 |
| C6 |
-0.4024 |
-1.2855 |
0.0043 |
|
-0.4077 |
1.2839 |
0.0043 |
| C7 |
1.9579 |
-0.5216 |
-0.1116 |
|
1.9557 |
0.5297 |
-0.1116 |
| C8 |
2.9571 |
0.3332 |
0.1479 |
|
2.9585 |
-0.3209 |
0.1479 |
| H9 |
0.7001 |
1.9263 |
-0.1771 |
|
0.7081 |
-1.9233 |
-0.1771 |
| H10 |
-1.7263 |
2.3513 |
-0.0546 |
|
-1.7165 |
-2.3585 |
-0.0546 |
| H11 |
-3.3280 |
0.4530 |
0.0965 |
|
-3.3260 |
-0.4668 |
0.0965 |
| H12 |
-2.4668 |
-1.8832 |
0.1248 |
|
-2.4746 |
1.8729 |
0.1248 |
| H13 |
-0.0324 |
-2.3077 |
0.0165 |
|
-0.0420 |
2.3076 |
0.0166 |
| H14 |
2.2040 |
-1.5508 |
-0.3693 |
|
2.1975 |
1.5599 |
-0.3693 |
| H15 |
3.9933 |
0.0188 |
0.0857 |
|
3.9934 |
-0.0022 |
0.0857 |
| H16 |
2.7849 |
1.3655 |
0.4375 |
|
2.7905 |
-1.3539 |
0.4375 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.4057 |
2.4330 |
2.8185 |
2.4373 |
1.4041 |
1.4752 |
2.5150 |
2.1610 |
3.4132 |
3.9043 |
3.4167 |
2.1559 |
2.1702 |
3.4912 |
2.8171 |
| C2 |
1.4057 |
|
1.3937 |
2.4228 |
2.7913 |
2.4130 |
2.5255 |
3.0490 |
1.0860 |
2.1493 |
3.4064 |
3.8773 |
3.3993 |
3.4421 |
4.1255 |
2.8353 |
| C3 |
2.4330 |
1.3937 |
|
1.3991 |
2.4150 |
2.7847 |
3.7989 |
4.4325 |
2.1482 |
1.0861 |
2.1597 |
3.4023 |
3.8719 |
4.5938 |
5.5110 |
4.1696 |
| C4 |
2.8185 |
2.4228 |
1.3991 |
|
1.3962 |
2.4187 |
4.2932 |
5.2182 |
3.4030 |
2.1580 |
1.0858 |
2.1574 |
3.4017 |
4.8366 |
6.2580 |
5.1781 |
| C5 |
2.4373 |
2.7913 |
2.4150 |
1.3962 |
|
1.3961 |
3.7753 |
4.9313 |
3.8771 |
3.4007 |
2.1581 |
1.0861 |
2.1527 |
4.0359 |
5.8674 |
5.1732 |
| C6 |
1.4041 |
2.4130 |
2.7847 |
2.4187 |
1.3961 |
| 2.4835 |
3.7319 |
3.4006 |
3.8708 |
3.4044 |
2.1526 |
1.0872 |
2.6463 |
4.5859 |
4.1682 |
| C7 |
1.4752 |
2.5255 |
3.7989 |
4.2932 |
3.7753 |
2.4835 |
|
1.3403 |
2.7529 |
4.6723 |
5.3790 |
4.6355 |
2.6773 |
1.0891 |
2.1151 |
2.1322 |
| C8 |
2.5150 |
3.0490 |
4.4325 |
5.2182 |
4.9313 |
3.7319 |
1.3403 |
| 2.7816 |
5.1038 |
6.2864 |
5.8593 |
3.9911 |
2.0939 |
1.0847 |
1.0858 |
| H9 |
2.1610 |
1.0860 |
2.1482 |
3.4030 |
3.8771 |
3.4006 |
2.7529 |
2.7816 |
| 2.4665 |
4.2978 |
4.9631 |
4.3013 |
3.7932 |
3.8148 |
2.2447 |
| H10 |
3.4132 |
2.1493 |
1.0861 |
2.1580 |
3.4007 |
3.8708 |
4.6723 |
5.1038 |
2.4665 |
| 2.4883 |
4.3025 |
4.9580 |
5.5474 |
6.1786 |
4.6438 |
| H11 |
3.9043 |
3.4064 |
2.1597 |
1.0858 |
2.1581 |
3.4044 |
5.3790 |
6.2864 |
4.2978 |
2.4883 |
| 2.4900 |
4.2999 |
5.9021 |
7.3342 |
6.1900 |
| H12 |
3.4167 |
3.8773 |
3.4023 |
2.1574 |
1.0861 |
2.1526 |
4.6355 |
5.8593 |
4.9631 |
4.3025 |
2.4900 |
| 2.4735 |
4.7086 |
6.7344 |
6.1832 |
| H13 |
2.1559 |
3.3993 |
3.8719 |
3.4017 |
2.1527 |
1.0872 |
2.6773 |
3.9911 |
4.3013 |
4.9580 |
4.2999 |
2.4735 |
| 2.3923 |
4.6502 |
4.6483 |
| H14 |
2.1702 |
3.4421 |
4.5938 |
4.8366 |
4.0359 |
2.6463 |
1.0891 |
2.0939 |
3.7932 |
5.5474 |
5.9021 |
4.7086 |
2.3923 |
| 2.4233 |
3.0811 |
| H15 |
3.4912 |
4.1255 |
5.5110 |
6.2580 |
5.8674 |
4.5859 |
2.1151 |
1.0847 |
3.8148 |
6.1786 |
7.3342 |
6.7344 |
4.6502 |
2.4233 |
| 1.8433 |
| H16 |
2.8171 |
2.8353 |
4.1696 |
5.1781 |
5.1732 |
4.1682 |
2.1322 |
1.0858 |
2.2447 |
4.6438 |
6.1900 |
6.1832 |
4.6483 |
3.0811 |
1.8433 |
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Maximum atom distance is 7.3342Å
between atoms H11 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.712 |
|
C1 |
C6 |
C5 |
121.006 |
|
C1 |
C7 |
C8 |
126.508 |
|
C2 |
C1 |
C6 |
118.356 |
|
C2 |
C1 |
C7 |
122.459 |
|
C2 |
C3 |
C4 |
120.345 |
|
C3 |
C4 |
C5 |
119.526 |
|
C4 |
C5 |
C6 |
120.047 |
|
C6 |
C1 |
C7 |
119.186 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.735 |
|
C1 |
C6 |
H13 |
119.307 |
|
C1 |
C7 |
H14 |
114.795 |
|
C2 |
C3 |
H10 |
119.642 |
|
C3 |
C2 |
H9 |
119.546 |
|
C3 |
C4 |
H11 |
120.187 |
|
C4 |
C3 |
H10 |
120.010 |
|
C4 |
C5 |
H12 |
120.196 |
|
C5 |
C4 |
H11 |
120.285 |
|
C5 |
C6 |
H13 |
119.686 |
|
C6 |
C5 |
H12 |
119.757 |
|
C7 |
C8 |
H15 |
121.078 |
|
C7 |
C8 |
H16 |
122.664 |
|
C8 |
C7 |
H14 |
118.690 |
|
H15 |
C8 |
H16 |
116.256 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.