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Geometry for C9H8 (Indene) 1A' CS

1910171554
InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2 INChIKey=YBYIRNPNPLQARY-UHFFFAOYSA-N

QCISD/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2860 -0.0124 0.0000   2.1857 -0.6700 0.0000
C2 -1.8606 -1.3451 0.0000   2.1771 0.7289 0.0000
C3 -0.4977 -1.6612 0.0000   0.9705 1.4371 0.0000
C4 -1.3550 1.0349 0.0000   0.9847 -1.3919 0.0000
C5 0.0000 0.7242 0.0000   -0.2160 -0.6912 0.0000
C6 0.4279 -0.6178 0.0000   -0.2242 0.7173 0.0000
C7 1.9019 -0.6278 0.0000   -1.6281 1.1664 0.0000
C8 2.3597 0.6404 0.0000   -2.4433 0.0925 0.0000
C9 1.2134 1.6284 0.0000   -1.6438 -1.1924 0.0000
H10 -3.3456 0.2112 0.0000   3.1304 -1.1994 0.0000
H11 -2.5958 -2.1403 0.0000   3.1160 1.2687 0.0000
H12 -0.1726 -2.6948 0.0000   0.9685 2.5207 0.0000
H13 -1.6916 2.0653 0.0000   0.9987 -2.4759 0.0000
H14 2.5071 -1.5240 0.0000   -1.9384 2.2023 0.0000
H15 3.3984 0.9395 0.0000   -3.5239 0.1169 0.0000
H16 1.2394 2.2804 0.8789   -1.8631 -1.8069 0.8789
H17 1.2394 2.2804 -0.8789   -1.8631 -1.8069 -0.8789
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.3989 2.4324 1.4012 2.4017 2.7806 4.2328 4.6914 3.8650 1.0829 2.1504 3.4150 2.1610 5.0258 5.7636 4.2963 4.2963
C2 1.3989 1.3991 2.4331 2.7827 2.4013 3.8302 4.6641 4.2768 2.1511 1.0830 2.1613 3.4146 4.3713 5.7338 4.8504 4.8504
C3 2.4324 1.3991 2.8291 2.4367 1.3947 2.6126 3.6691 3.7080 3.4083 2.1522 1.0836 3.9131 3.0079 4.6843 4.3961 4.3961
C4 1.4012 2.4331 2.8291 1.3902 2.4311 3.6567 3.7357 2.6361 2.1543 3.4090 3.9127 1.0840 4.6329 4.7544 3.0091 3.0091
C5 2.4017 2.7827 2.4367 1.3902 1.4085 2.3334 2.3612 1.5133 3.3847 3.8657 3.4234 2.1588 3.3674 3.4052 2.1750 2.1750
C6 2.7806 2.4013 1.3947 2.4311 1.4085 1.4740 2.3054 2.3796 3.8635 3.3854 2.1621 3.4193 2.2680 3.3540 3.1353 3.1353
C7 4.2328 3.8302 2.6126 3.6567 2.3334 1.4740 1.3483 2.3589 5.3141 4.7452 2.9286 4.4907 1.0814 2.1670 3.1094 3.1094
C8 4.6914 4.6641 3.6691 3.7357 2.3612 2.3054 1.3483 1.5134 5.7215 5.6824 4.1877 4.2947 2.1694 1.0809 2.1719 2.1719
C9 3.8650 4.2768 3.7080 2.6361 1.5133 2.3796 2.3589 1.5134 4.7742 5.3585 4.5400 2.9377 3.4075 2.2911 1.0946 1.0946
H10 1.0829 2.1511 3.4083 2.1543 3.3847 3.8635 5.3141 5.7215 4.7742 2.4682 4.3027 2.4846 6.1045 6.7832 5.1065 5.1065
H11 2.1504 1.0830 2.1522 3.4090 3.8657 3.3854 4.7452 5.6824 5.3585 2.4682 2.4858 4.3017 5.1400 6.7392 5.9181 5.9181
H12 3.4150 2.1613 1.0836 3.9127 3.4234 2.1621 2.9286 4.1877 4.5400 4.3027 2.4858 4.9967 2.9243 5.0952 5.2459 5.2459
H13 2.1610 3.4146 3.9131 1.0840 2.1588 3.4193 4.4907 4.2947 2.9377 2.4846 4.3017 4.9967 5.5238 5.2131 3.0676 3.0676
H14 5.0258 4.3713 3.0079 4.6329 3.3674 2.2680 1.0814 2.1694 3.4075 6.1045 5.1400 2.9243 5.5238 2.6197 4.1052 4.1052
H15 5.7636 5.7338 4.6843 4.7544 3.4052 3.3540 2.1670 1.0809 2.2911 6.7832 6.7392 5.0952 5.2131 2.6197 2.6892 2.6892
H16 4.2963 4.8504 4.3961 3.0091 2.1750 3.1353 3.1094 2.1719 1.0946 5.1065 5.9181 5.2459 3.0676 4.1052 2.6892 1.7579
H17 4.2963 4.8504 4.3961 3.0091 2.1750 3.1353 3.1094 2.1719 1.0946 5.1065 5.9181 5.2459 3.0676 4.1052 2.6892 1.7579
Maximum atom distance is 6.7832Å between atoms H10 and H15.
picture of Indene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 120.760 C1 C4 C5 118.719
C2 C1 C4 120.662 C2 C3 C6 118.520
C3 C6 C5 120.737 C3 C6 C7 131.190
C4 C5 C6 120.602 C4 C5 C9 130.389
C5 C6 C7 108.073 C5 C9 C8 102.548
C6 C5 C9 109.009 C6 C7 C8 109.465
C7 C8 C9 110.904
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 119.544 C1 C4 H13 120.274
C2 C1 H10 119.618 C2 C3 H12 120.512
C3 C2 H11 119.696 C4 C1 H10 119.721
C5 C4 H13 121.007 C5 C9 H16 112.022
C5 C9 H17 112.022 C6 C3 H12 120.969
C6 C7 H14 124.418 C7 C8 H15 125.914
C8 C7 H14 126.117 C8 C9 H16 111.765
C8 C9 H17 111.765 C9 C8 H15 123.181
H16 C9 H17 106.825

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