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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

B3PW91/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5609 0.0000   0.5170 -0.2176 0.0000
C2 -1.0074 -0.4209 0.0000   -0.7787 -0.7653 0.0000
C3 -0.6858 -1.7744 0.0000   -1.9014 0.0562 0.0000
C4 0.6507 -2.1846 0.0000   -1.7611 1.4472 0.0000
C5 1.6621 -1.2248 0.0000   -0.4841 2.0070 0.0000
C6 1.3376 0.1311 0.0000   0.6397 1.1820 0.0000
C7 -0.2819 2.0040 0.0000   1.7377 -1.0371 0.0000
C8 -1.4808 2.6029 0.0000   1.8246 -2.3745 0.0000
H9 -2.0576 -0.1223 0.0000   -0.9109 -1.8491 0.0000
H10 -1.4849 -2.5194 0.0000   -2.8981 -0.3914 0.0000
H11 0.8995 -3.2481 0.0000   -2.6449 2.0890 0.0000
H12 2.7104 -1.5324 0.0000   -0.3610 3.0926 0.0000
H13 2.1353 0.8790 0.0000   1.6384 1.6271 0.0000
H14 0.6102 2.6410 0.0000   2.6709 -0.4620 0.0000
H15 -1.5594 3.6919 0.0000   2.7979 -2.8694 0.0000
H16 -2.4204 2.0448 0.0000   0.9459 -3.0240 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.4067 2.4339 2.8216 2.4395 1.4049 1.4703 2.5224 2.1681 3.4195 3.9138 3.4246 2.1588 2.1677 3.4978 2.8390
C2 1.4067 1.3911 2.4207 2.7879 2.4091 2.5311 3.0606 1.0919 2.1521 3.4102 3.8804 3.4009 3.4629 4.1497 2.8419
C3 2.4339 1.3911 1.3980 2.4113 2.7793 3.7999 4.4488 2.1474 1.0926 2.1645 3.4048 3.8728 4.6016 5.5356 4.1946
C4 2.8216 2.4207 1.3980 1.3943 2.4154 4.2911 5.2405 3.4042 2.1617 1.0923 2.1605 3.4043 4.8257 6.2783 5.2268
C5 2.4395 2.7879 2.4113 1.3943 1.3942 3.7688 4.9526 3.8797 3.4029 2.1623 1.0925 2.1563 4.0063 5.8780 5.2303
C6 1.4049 2.4091 2.7793 2.4154 1.3942 2.4759 3.7487 3.4046 3.8719 3.4076 2.1568 1.0934 2.6131 4.5904 4.2171
C7 1.4703 2.5311 3.7999 4.2911 3.7688 2.4759 1.3402 2.7703 4.6806 5.3833 4.6324 2.6661 1.0961 2.1169 2.1389
C8 2.5224 3.0606 4.4488 5.2405 4.9526 3.7487 1.3402 2.7855 5.1222 6.3167 5.8878 4.0060 2.0913 1.0918 1.0928
H9 2.1681 1.0919 2.1474 3.4042 3.8797 3.4046 2.7703 2.7855 2.4646 4.3030 4.9722 4.3108 3.8409 3.8465 2.1972
H10 3.4195 2.1521 1.0926 2.1617 3.4029 3.8719 4.6806 5.1222 2.4646 2.4933 4.3099 4.9653 5.5694 6.2117 4.6591
H11 3.9138 3.4102 2.1645 1.0923 2.1623 3.4076 5.3833 6.3167 4.3030 2.4933 2.4946 4.3081 5.8962 7.3628 6.2480
H12 3.4246 3.8804 3.4048 2.1605 1.0925 2.1568 4.6324 5.8878 4.9722 4.3099 2.4946 2.4790 4.6720 6.7472 6.2547
H13 2.1588 3.4009 3.8728 3.4043 2.1563 1.0934 2.6661 4.0060 4.3108 4.9653 4.3081 2.4790 2.3304 4.6436 4.7024
H14 2.1677 3.4629 4.6016 4.8257 4.0063 2.6131 1.0961 2.0913 3.8409 5.5694 5.8962 4.6720 2.3304 2.4107 3.0886
H15 3.4978 4.1497 5.5356 6.2783 5.8780 4.5904 2.1169 1.0918 3.8465 6.2117 7.3628 6.7472 4.6436 2.4107 1.8585
H16 2.8390 2.8419 4.1946 5.2268 5.2303 4.2171 2.1389 1.0928 2.1972 4.6591 6.2480 6.2547 4.7024 3.0886 1.8585
Maximum atom distance is 7.3628Å 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 120.893 C1 C6 C5 121.273
C1 C7 C8 127.594 C2 C1 C6 117.925
C2 C1 C7 123.211 C2 C3 C4 120.434
C3 C4 C5 119.433 C4 C5 C6 120.043
C6 C1 C7 118.864
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.863 C1 C6 H13 119.036
C1 C7 H14 114.479 C2 C3 H10 119.622
C3 C2 H9 119.244 C3 C4 H11 120.231
C4 C3 H10 119.944 C4 C5 H12 120.143
C5 C4 H11 120.336 C5 C6 H13 119.691
C6 C5 H12 119.814 C7 C8 H15 120.672
C7 C8 H16 122.750 C8 C7 H14 117.927
H15 C8 H16 116.578

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