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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
Maximum atom distance is 7.3342Å 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 120.712 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
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

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