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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

CCD/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2979 -0.0162 0.0000   2.1910 -0.6929 0.0000
C2 -1.8680 -1.3560 0.0000   2.1950 0.7142 0.0000
C3 -0.4974 -1.6708 0.0000   0.9882 1.4361 0.0000
C4 -1.3635 1.0376 0.0000   0.9772 -1.4073 0.0000
C5 0.0000 0.7279 0.0000   -0.2244 -0.6924 0.0000
C6 0.4318 -0.6200 0.0000   -0.2197 0.7229 0.0000
C7 1.9131 -0.6273 0.0000   -1.6265 1.1865 0.0000
C8 2.3697 0.6495 0.0000   -2.4545 0.1126 0.0000
C9 1.2157 1.6381 0.0000   -1.6614 -1.1836 0.0000
H10 -3.3701 0.2086 0.0000   3.1417 -1.2373 0.0000
H11 -2.6104 -2.1619 0.0000   3.1497 1.2519 0.0000
H12 -0.1660 -2.7154 0.0000   0.9949 2.5320 0.0000
H13 -1.7050 2.0793 0.0000   0.9811 -2.5037 0.0000
H14 2.5282 -1.5322 0.0000   -1.9328 2.2370 0.0000
H15 3.4210 0.9525 0.0000   -3.5480 0.1484 0.0000
H16 1.2404 2.2964 0.8896   -1.8879 -1.8022 0.8896
H17 1.2404 2.2964 -0.8896   -1.8879 -1.8022 -0.8896
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.4071 2.4453 1.4084 2.4153 2.7956 4.2550 4.7148 3.8835 1.0956 2.1683 3.4395 2.1778 5.0586 5.8003 4.3196 4.3196
C2 1.4071 1.4063 2.4462 2.7986 2.4147 3.8506 4.6883 4.2981 2.1690 1.0957 2.1782 3.4392 4.3997 5.7708 4.8779 4.8779
C3 2.4453 1.4063 2.8435 2.4497 1.4027 2.6266 3.6884 3.7260 3.4329 2.1693 1.0959 3.9398 3.0288 4.7154 4.4215 4.4215
C4 1.4084 2.4462 2.8435 1.3982 2.4434 3.6752 3.7533 2.6481 2.1712 3.4339 3.9394 1.0963 4.6636 4.7852 3.0259 3.0259
C5 2.4153 2.7986 2.4497 1.3982 1.4153 2.3444 2.3710 1.5187 3.4099 3.8942 3.4472 2.1757 3.3912 3.4284 2.1887 2.1887
C6 2.7956 2.4147 1.4027 2.4434 1.4153 1.4813 2.3167 2.3902 3.8912 3.4106 2.1790 3.4427 2.2863 3.3776 3.1544 3.1544
C7 4.2550 3.8506 2.6266 3.6752 2.3444 1.4813 1.3560 2.3703 5.3489 4.7767 2.9466 4.5185 1.0942 2.1840 3.1292 3.1292
C8 4.7148 4.6883 3.6884 3.7533 2.3710 2.3167 1.3560 1.5196 5.7568 5.7189 4.2133 4.3184 2.1875 1.0941 2.1861 2.1861
C9 3.8835 4.2981 3.7260 2.6481 1.5187 2.3902 2.3703 1.5196 4.8035 5.3925 4.5674 2.9539 3.4312 2.3094 1.1070 1.1070
H10 1.0956 2.1690 3.4329 2.1712 3.4099 3.8912 5.3489 5.7568 4.8035 2.4893 4.3378 2.5044 6.1499 6.8318 5.1388 5.1388
H11 2.1683 1.0957 2.1693 3.4339 3.8942 3.4106 4.7767 5.7189 5.3925 2.4893 2.5063 4.3368 5.1770 6.7880 5.9579 5.9579
H12 3.4395 2.1782 1.0959 3.9394 3.4472 2.1790 2.9466 4.2133 4.5674 4.3378 2.5063 5.0356 2.9425 5.1303 5.2808 5.2808
H13 2.1778 3.4392 3.9398 1.0963 2.1757 3.4427 4.5185 4.3184 2.9539 2.5044 4.3368 5.0356 5.5645 5.2484 3.0845 3.0845
H14 5.0586 4.3997 3.0288 4.6636 3.3912 2.2863 1.0942 2.1875 3.4312 6.1499 5.1770 2.9425 5.5645 2.6403 4.1362 4.1362
H15 5.8003 5.7708 4.7154 4.7852 3.4284 3.3776 2.1840 1.0941 2.3094 6.8318 6.7880 5.1303 5.2484 2.6403 2.7115 2.7115
H16 4.3196 4.8779 4.4215 3.0259 2.1887 3.1544 3.1292 2.1861 1.1070 5.1388 5.9579 5.2808 3.0845 4.1362 2.7115 1.7793
H17 4.3196 4.8779 4.4215 3.0259 2.1887 3.1544 3.1292 2.1861 1.1070 5.1388 5.9579 5.2808 3.0845 4.1362 2.7115 1.7793
Maximum atom distance is 6.8318Å 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 120.722 C1 C4 C5 118.766
C2 C1 C4 120.648 C2 C3 C6 118.551
C3 C6 C5 120.752 C3 C6 C7 131.200
C4 C5 C6 120.561 C4 C5 C9 130.381
C5 C6 C7 108.047 C5 C9 C8 102.595
C6 C5 C9 109.059 C6 C7 C8 109.396
C7 C8 C9 110.903
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 119.557 C1 C4 H13 120.281
C2 C1 H10 119.629 C2 C3 H12 120.537
C3 C2 H11 119.722 C4 C1 H10 119.723
C5 C4 H13 120.952 C5 C9 H16 111.981
C5 C9 H17 111.981 C6 C3 H12 120.912
C6 C7 H14 124.491 C7 C8 H15 125.759
C8 C7 H14 126.113 C8 C9 H16 111.710
C8 C9 H17 111.710 C9 C8 H15 123.338
H16 C9 H17 106.959

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