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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

B1B95/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5564 0.0000   0.0023 -0.5564 -0.0000
C2 -1.0060 -0.4172 0.0000   -1.0077 0.4130 0.0000
C3 -0.6887 -1.7658 0.0000   -0.6960 1.7630 0.0001
C4 0.6411 -2.1769 0.0000   0.6320 2.1795 0.0002
C5 1.6508 -1.2239 0.0000   1.6457 1.2307 0.0001
C6 1.3299 0.1265 0.0000   1.3304 -0.1209 -0.0000
C7 -0.2726 1.9966 0.0000   -0.2642 -1.9977 -0.0002
C8 -1.4625 2.5983 0.0000   -1.4516 -2.6044 -0.0002
H9 -2.0474 -0.1151 0.0000   -2.0479 0.1065 -0.0000
H10 -1.4842 -2.5031 0.0000   -1.4947 2.4969 0.0002
H11 0.8848 -3.2334 0.0000   0.8713 3.2371 0.0002
H12 2.6907 -1.5317 0.0000   2.6842 1.5429 0.0001
H13 2.1228 0.8682 0.0000   2.1264 -0.8593 -0.0001
H14 0.6174 2.6227 0.0000   0.6283 -2.6201 -0.0002
H15 -1.5381 3.6790 0.0000   -1.5227 -3.6854 -0.0003
H16 -2.3982 2.0501 0.0000   -2.3897 -2.0601 -0.0002
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.3999 2.4222 2.8074 2.4278 1.3976 1.4658 2.5116 2.1547 3.4005 3.8917 3.4058 2.1455 2.1566 3.4809 2.8254
C2 1.3999 1.3854 2.4102 2.7765 2.3983 2.5227 3.0499 1.0844 2.1400 3.3921 3.8609 3.3825 3.4462 4.1307 2.8330
C3 2.4222 1.3854 1.3918 2.4014 2.7669 3.7853 4.4322 2.1380 1.0846 2.1517 3.3874 3.8526 4.5787 5.5107 4.1814
C4 2.8074 2.4102 1.3918 1.3884 2.4041 4.2723 5.2179 3.3881 2.1502 1.0843 2.1487 3.3864 4.7996 6.2482 5.2062
C5 2.4278 2.7765 2.4014 1.3884 1.3880 3.7510 4.9296 3.8608 3.3859 2.1506 1.0845 2.1446 3.9829 5.8487 5.2070
C6 1.3976 2.3983 2.7669 2.4041 1.3880 2.4627 3.7292 3.3859 3.8515 3.3893 2.1450 1.0857 2.5959 4.5657 4.1951
C7 1.4658 2.5227 3.7853 4.2723 3.7510 2.4627 1.3334 2.7585 4.6599 5.3565 4.6075 2.6478 1.0881 2.1053 2.1263
C8 2.5116 3.0499 4.4322 5.2179 4.9296 3.7292 1.3334 2.7757 5.1014 6.2864 5.8570 3.9808 2.0800 1.0834 1.0845
H9 2.1547 1.0844 2.1380 3.3881 3.8608 3.3859 2.7585 2.7757 2.4535 4.2804 4.9453 4.2845 3.8205 3.8281 2.1934
H10 3.4005 2.1400 1.0846 2.1502 3.3859 3.8515 4.6599 5.1014 2.4535 2.4791 4.2864 4.9372 5.5399 6.1823 4.6440
H11 3.8917 3.3921 2.1517 1.0843 2.1506 3.3893 5.3565 6.2864 4.2804 2.4791 2.4813 4.2844 5.8622 7.3248 6.2205
H12 3.4058 3.8609 3.3874 2.1487 1.0845 2.1450 4.6075 5.8570 4.9453 4.2864 2.4813 2.4661 4.6430 6.7107 6.2230
H13 2.1455 3.3825 3.8526 3.3864 2.1446 1.0857 2.6478 3.9808 4.2845 4.9372 4.2844 2.4661 2.3118 4.6155 4.6730
H14 2.1566 3.4462 4.5787 4.7996 3.9829 2.5959 1.0881 2.0800 3.8205 5.5399 5.8622 4.6430 2.3118 2.4003 3.0695
H15 3.4809 4.1307 5.5107 6.2482 5.8487 4.5657 2.1053 1.0834 3.8281 6.1823 7.3248 6.7107 4.6155 2.4003 1.8421
H16 2.8254 2.8330 4.1814 5.2062 5.2070 4.1951 2.1263 1.0845 2.1934 4.6440 6.2205 6.2230 4.6730 3.0695 1.8421
Maximum atom distance is 7.3248Å 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 120.825 C1 C6 C5 121.281
C1 C7 C8 127.543 C2 C1 C6 118.023
C2 C1 C7 123.347 C2 C3 C4 120.415
C3 C4 C5 119.478 C4 C5 C6 119.978
C6 C1 C7 118.630
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.758 C1 C6 H13 118.998
C1 C7 H14 114.412 C2 C3 H10 119.582
C3 C2 H9 119.417 C3 C4 H11 120.167
C4 C3 H10 120.003 C4 C5 H12 120.165
C5 C4 H11 120.355 C5 C6 H13 119.720
C6 C5 H12 119.857 C7 C8 H15 120.827
C7 C8 H16 122.812 C8 C7 H14 118.045
H15 C8 H16 116.361

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