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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

B3LYP/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3150 -0.0131 0.0000   2.2035 -0.7099 0.0000
C2 -1.8832 -1.3629 0.0000   2.2144 0.7072 0.0000
C3 -0.5028 -1.6808 0.0000   1.0022 1.4400 0.0000
C4 -1.3710 1.0480 0.0000   0.9755 -1.4235 0.0000
C5 0.0000 0.7371 0.0000   -0.2300 -0.7003 0.0000
C6 0.4359 -0.6254 0.0000   -0.2190 0.7302 0.0000
C7 1.9194 -0.6364 0.0000   -1.6250 1.2036 0.0000
C8 2.3892 0.6471 0.0000   -2.4718 0.1307 0.0000
C9 1.2295 1.6477 0.0000   -1.6823 -1.1818 0.0000
H10 -3.3796 0.2130 0.0000   3.1444 -1.2569 0.0000
H11 -2.6200 -2.1639 0.0000   3.1644 1.2383 0.0000
H12 -0.1766 -2.7195 0.0000   1.0164 2.5285 0.0000
H13 -1.7114 2.0825 0.0000   0.9761 -2.5125 0.0000
H14 2.5240 -1.5391 0.0000   -1.9177 2.2498 0.0000
H15 3.4335 0.9452 0.0000   -3.5570 0.1734 0.0000
H16 1.2592 2.3071 0.8823   -1.9162 -1.7990 0.8823
H17 1.2592 2.3071 -0.8823   -1.9162 -1.7990 -0.8823
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.4171 2.4628 1.4202 2.4335 2.8182 4.2800 4.7503 3.9143 1.0883 2.1723 3.4492 2.1808 5.0738 5.8279 4.3516 4.3516
C2 1.4171 1.4165 2.4646 2.8207 2.4335 3.8714 4.7215 4.3304 2.1731 1.0884 2.1800 3.4497 4.4107 5.7961 4.9113 4.9113
C3 2.4628 1.4165 2.8636 2.4696 1.4125 2.6378 3.7125 3.7524 3.4441 2.1716 1.0887 3.9526 3.0301 4.7319 4.4482 4.4482
C4 1.4202 2.4646 2.8636 1.4058 2.4627 3.6965 3.7815 2.6688 2.1752 3.4462 3.9522 1.0891 4.6759 4.8057 3.0466 3.0466
C5 2.4335 2.8207 2.4696 1.4058 1.4305 2.3602 2.3909 1.5300 3.4200 3.9090 3.4610 2.1769 3.3987 3.4398 2.1975 2.1975
C6 2.8182 2.4335 1.4125 2.4627 1.4305 1.4836 2.3312 2.4077 3.9065 3.4213 2.1818 3.4559 2.2792 3.3842 3.1711 3.1711
C7 4.2800 3.8714 2.6378 3.6965 2.3602 1.4836 1.3668 2.3861 5.3666 4.7895 2.9551 4.5360 1.0864 2.1895 3.1430 3.1430
C8 4.7503 4.7215 3.7125 3.7815 2.3909 2.3312 1.3668 1.5317 5.7850 5.7440 4.2329 4.3445 2.1903 1.0861 2.1934 2.1934
C9 3.9143 4.3304 3.7524 2.6688 1.5300 2.4077 2.3861 1.5317 4.8272 5.4173 4.5880 2.9728 3.4397 2.3133 1.1019 1.1019
H10 1.0883 2.1731 3.4441 2.1752 3.4200 3.9065 5.3666 5.7850 4.8272 2.4953 4.3426 2.5056 6.1580 6.8523 5.1654 5.1654
H11 2.1723 1.0884 2.1716 3.4462 3.9090 3.4213 4.7895 5.7440 5.4173 2.4953 2.5057 4.3426 5.1817 6.8053 5.9847 5.9847
H12 3.4492 2.1800 1.0887 3.9522 3.4610 2.1818 2.9551 4.2329 4.5880 4.3426 2.5057 5.0413 2.9473 5.1442 5.3015 5.3015
H13 2.1808 3.4497 3.9526 1.0891 2.1769 3.4559 4.5360 4.3445 2.9728 2.5056 4.3426 5.0413 5.5726 5.2691 3.1069 3.1069
H14 5.0738 4.4107 3.0301 4.6759 3.3987 2.2792 1.0864 2.1903 3.4397 6.1580 5.1817 2.9473 5.5726 2.6455 4.1438 4.1438
H15 5.8279 5.7961 4.7319 4.8057 3.4398 3.3842 2.1895 1.0861 2.3133 6.8523 6.8053 5.1442 5.2691 2.6455 2.7132 2.7132
H16 4.3516 4.9113 4.4482 3.0466 2.1975 3.1711 3.1430 2.1934 1.1019 5.1654 5.9847 5.3015 3.1069 4.1438 2.7132 1.7646
H17 4.3516 4.9113 4.4482 3.0466 2.1975 3.1711 3.1430 2.1934 1.1019 5.1654 5.9847 5.3015 3.1069 4.1438 2.7132 1.7646
Maximum atom distance is 6.8523Å 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 120.712 C1 C4 C5 118.880
C2 C1 C4 120.603 C2 C3 C6 118.679
C3 C6 C5 120.609 C3 C6 C7 131.225
C4 C5 C6 120.517 C4 C5 C9 130.697
C5 C6 C7 108.166 C5 C9 C8 102.684
C6 C5 C9 108.786 C6 C7 C8 109.676
C7 C8 C9 110.688
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 119.653 C1 C4 H13 120.133
C2 C1 H10 119.731 C2 C3 H12 120.405
C3 C2 H11 119.635 C4 C1 H10 119.666
C5 C4 H13 120.987 C5 C9 H16 112.197
C5 C9 H17 112.197 C6 C3 H12 120.916
C6 C7 H14 124.236 C7 C8 H15 126.030
C8 C7 H14 126.088 C8 C9 H16 111.748
C8 C9 H17 111.748 C9 C8 H15 123.282
H16 C9 H17 106.404

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