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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
Maximum atom distance is 7.2802Å between atoms H11 and H15.
picture of Styrene
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
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 C7 C8 H15 120.408
C7 C8 H16 123.026 C8 C7 H14 117.421
H15 C8 H16 116.566

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.