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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

PBEPBE/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3011 -0.0135 0.0000   2.1965 -0.6860 0.0000
C2 -1.8715 -1.3557 0.0000   2.1949 0.7233 0.0000
C3 -0.4999 -1.6735 0.0000   0.9845 1.4427 0.0000
C4 -1.3638 1.0421 0.0000   0.9829 -1.4070 0.0000
C5 0.0000 0.7336 0.0000   -0.2228 -0.6989 0.0000
C6 0.4369 -0.6248 0.0000   -0.2265 0.7279 0.0000
C7 1.9080 -0.6327 0.0000   -1.6257 1.1823 0.0000
C8 2.3745 0.6481 0.0000   -2.4591 0.1037 0.0000
C9 1.2213 1.6367 0.0000   -1.6607 -1.1885 0.0000
H10 -3.3713 0.2124 0.0000   3.1476 -1.2263 0.0000
H11 -2.6134 -2.1597 0.0000   3.1459 1.2640 0.0000
H12 -0.1723 -2.7175 0.0000   0.9895 2.5368 0.0000
H13 -1.7060 2.0820 0.0000   0.9931 -2.5017 0.0000
H14 2.5165 -1.5388 0.0000   -1.9303 2.2304 0.0000
H15 3.4220 0.9532 0.0000   -3.5499 0.1311 0.0000
H16 1.2489 2.3035 0.8852   -1.8895 -1.8154 0.8852
H17 1.2489 2.3035 -0.8852   -1.8895 -1.8154 -0.8852
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.4093 2.4495 1.4116 2.4193 2.8054 4.2544 4.7221 3.8898 1.0938 2.1688 3.4414 2.1783 5.0533 5.8041 4.3307 4.3307
C2 1.4093 1.4080 2.4509 2.8050 2.4213 3.8481 4.6951 4.3036 2.1699 1.0940 2.1776 3.4417 4.3919 5.7752 4.8899 4.8899
C3 2.4495 1.4080 2.8497 2.4585 1.4062 2.6232 3.6948 3.7310 3.4354 2.1687 1.0942 3.9444 3.0194 4.7202 4.4338 4.4338
C4 1.4116 2.4509 2.8497 1.3982 2.4537 3.6755 3.7590 2.6527 2.1722 3.4370 3.9439 1.0948 4.6603 4.7866 3.0333 3.0333
C5 2.4193 2.8050 2.4585 1.3982 1.4269 2.3468 2.3760 1.5190 3.4114 3.8989 3.4554 2.1745 3.3907 3.4290 2.1927 2.1927
C6 2.8054 2.4213 1.4062 2.4537 1.4269 1.4712 2.3183 2.3937 3.8991 3.4147 2.1796 3.4523 2.2717 3.3765 3.1651 3.1651
C7 4.2544 3.8481 2.6232 3.6755 2.3468 1.4712 1.3631 2.3711 5.3465 4.7723 2.9452 4.5200 1.0915 2.1926 3.1368 3.1368
C8 4.7221 4.6951 3.6948 3.7590 2.3760 2.3183 1.3631 1.5189 5.7623 5.7239 4.2206 4.3251 2.1915 1.0910 2.1888 2.1888
C9 3.8898 4.3036 3.7310 2.6527 1.5190 2.3937 2.3711 1.5189 4.8085 5.3961 4.5718 2.9610 3.4295 2.3043 1.1086 1.1086
H10 1.0938 2.1699 3.4354 2.1722 3.4114 3.8991 5.3465 5.7623 4.8085 2.4903 4.3380 2.5037 6.1428 6.8336 5.1481 5.1481
H11 2.1688 1.0940 2.1687 3.4370 3.8989 3.4147 4.7723 5.7239 5.3961 2.4903 2.5040 4.3377 5.1673 6.7909 5.9684 5.9684
H12 3.4414 2.1776 1.0942 3.9439 3.4554 2.1796 2.9452 4.2206 4.5718 4.3380 2.5040 5.0386 2.9358 5.1374 5.2928 5.2928
H13 2.1783 3.4417 3.9444 1.0948 2.1745 3.4523 4.5200 4.3251 2.9610 2.5037 4.3377 5.0386 5.5624 5.2507 3.0926 3.0926
H14 5.0533 4.3919 3.0194 4.6603 3.3907 2.2717 1.0915 2.1915 3.4295 6.1428 5.1673 2.9358 5.5624 2.6514 4.1417 4.1417
H15 5.8041 5.7752 4.7202 4.7866 3.4290 3.3765 2.1926 1.0910 2.3043 6.8336 6.7909 5.1374 5.2507 2.6514 2.7072 2.7072
H16 4.3307 4.8899 4.4338 3.0333 2.1927 3.1651 3.1368 2.1888 1.1086 5.1481 5.9684 5.2928 3.0926 4.1417 2.7072 1.7704
H17 4.3307 4.8899 4.4338 3.0333 2.1927 3.1651 3.1368 2.1888 1.1086 5.1481 5.9684 5.2928 3.0926 4.1417 2.7072 1.7704
Maximum atom distance is 6.8336Å 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 120.791 C1 C4 C5 118.859
C2 C1 C4 120.650 C2 C3 C6 118.727
C3 C6 C5 120.400 C3 C6 C7 131.462
C4 C5 C6 120.573 C4 C5 C9 130.773
C5 C6 C7 108.138 C5 C9 C8 102.910
C6 C5 C9 108.653 C6 C7 C8 109.702
C7 C8 C9 110.597
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 119.556 C1 C4 H13 120.182
C2 C1 H10 119.666 C2 C3 H12 120.465
C3 C2 H11 119.652 C4 C1 H10 119.684
C5 C4 H13 120.960 C5 C9 H16 112.186
C5 C9 H17 112.186 C6 C3 H12 120.809
C6 C7 H14 124.195 C7 C8 H15 126.252
C8 C7 H14 126.103 C8 C9 H16 111.877
C8 C9 H17 111.877 C9 C8 H15 123.151
H16 C9 H17 105.974

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