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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

CID/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.5088 -0.2158 -0.0835   -0.0019 0.5527 -0.0835
C2 0.0042 1.0833 -0.1170   1.0003 -0.4157 -0.1170
C3 -1.3574 1.3144 -0.0374   0.6860 -1.7606 -0.0374
C4 -2.2437 0.2520 0.0668   -0.6368 -2.1662 0.0668
C5 -1.7560 -1.0443 0.0852   -1.6429 -1.2144 0.0852
C6 -0.3922 -1.2736 0.0054   -1.3261 0.1318 0.0054
C7 1.9535 -0.5031 -0.1466   0.2928 1.9959 -0.1466
C8 2.9311 0.3262 0.1923   1.4361 2.5759 0.1923
H9 0.6796 1.9177 -0.2247   2.0313 -0.1162 -0.2247
H10 -1.7301 2.3271 -0.0675   1.4753 -2.4965 -0.0675
H11 -3.3059 0.4346 0.1245   -0.8799 -3.2161 0.1245
H12 -2.4368 -1.8786 0.1595   -2.6759 -1.5189 0.1595
H13 -0.0190 -2.2874 0.0211   -2.1162 0.8685 0.0211
H14 2.2128 -1.4974 -0.4861   -0.5234 2.6200 -0.4861
H15 3.9647 0.0303 0.1120   1.5637 3.6435 0.1120
H16 2.7452 1.3193 0.5707   2.2797 2.0198 0.5707
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.3941 2.4138 2.7960 2.4175 1.3924 1.4744 2.4975 2.1450 3.3882 3.8753 3.3913 2.1404 2.1698 3.4702 2.7903
C2 1.3941 1.3834 2.4037 2.7687 2.3931 2.5135 3.0390 1.0789 2.1348 3.3817 3.8481 3.3736 3.4167 4.1045 2.8358
C3 2.4138 1.3834 1.3874 2.3952 2.7625 3.7786 4.4069 2.1328 1.0796 2.1440 3.3763 3.8429 4.5666 5.4769 4.1474
C4 2.7960 2.4037 1.3874 1.3851 2.3999 4.2700 5.1769 3.3772 2.1419 1.0793 2.1414 3.3764 4.8194 6.2126 5.1266
C5 2.4175 2.7687 2.3952 1.3851 1.3852 3.7559 4.8845 3.8473 3.3749 2.1426 1.0795 2.1370 4.0352 5.8208 5.1071
C6 1.3924 2.3931 2.7625 2.3999 1.3852 2.4737 3.6931 3.3744 3.8420 3.3796 2.1378 1.0804 2.6604 4.5491 4.1093
C7 1.4744 2.5135 3.7786 4.2700 3.7559 2.4737 1.3260 2.7367 4.6461 5.3492 4.6110 2.6651 1.0822 2.0968 2.1125
C8 2.4975 3.0390 4.4069 5.1769 4.8845 3.6931 1.3260 2.7885 5.0792 6.2383 5.8032 3.9451 2.0741 1.0782 1.0789
H9 2.1450 1.0789 2.1328 3.3772 3.8473 3.3744 2.7367 2.7885 2.4494 4.2668 4.9267 4.2699 3.7526 3.8036 2.2928
H10 3.3882 2.1348 1.0796 2.1419 3.3749 3.8420 4.6461 5.0792 2.4494 2.4701 4.2708 4.9224 5.5090 6.1432 4.6316
H11 3.8753 3.3817 2.1440 1.0793 2.1426 3.3796 5.3492 6.2383 4.2668 2.4701 2.4713 4.2689 5.8788 7.2819 6.1317
H12 3.3913 3.8481 3.3763 2.1414 1.0795 2.1378 4.6110 5.8032 4.9267 4.2708 2.4713 2.4560 4.7097 6.6803 6.1032
H13 2.1404 3.3736 3.8429 3.3764 2.1370 1.0804 2.6651 3.9451 4.2699 4.9224 4.2689 2.4560 2.4212 4.6098 4.5773
H14 2.1698 3.4167 4.5666 4.8194 4.0352 2.6604 1.0822 2.0741 3.7526 5.5090 5.8788 4.7097 2.4212 2.4002 3.0552
H15 3.4702 4.1045 5.4769 6.2126 5.8208 4.5491 2.0968 1.0782 3.8036 6.1432 7.2819 6.6803 4.6098 2.4002 1.8329
H16 2.7903 2.8358 4.1474 5.1266 5.1071 4.1093 2.1125 1.0789 2.2928 4.6316 6.1317 6.1032 4.5773 3.0552 1.8329
Maximum atom distance is 7.2819Å 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 120.701 C1 C6 C5 120.996
C1 C7 C8 126.128 C2 C1 C6 118.377
C2 C1 C7 122.362 C2 C3 C4 120.342
C3 C4 C5 119.516 C4 C5 C6 120.056
C6 C1 C7 119.260
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.768 C1 C6 H13 119.361
C1 C7 H14 115.290 C2 C3 H10 119.664
C3 C2 H9 119.521 C3 C4 H11 120.211
C4 C3 H10 119.991 C4 C5 H12 120.146
C5 C4 H11 120.272 C5 C6 H13 119.641
C6 C5 H12 119.798 C7 C8 H15 121.069
C7 C8 H16 122.568 C8 C7 H14 118.570
H15 C8 H16 116.359

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