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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/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2906 -0.0136 0.0000   2.1837 -0.6918 0.0000
C2 -1.8637 -1.3488 0.0000   2.1883 0.7100 0.0000
C3 -0.4978 -1.6640 0.0000   0.9856 1.4301 0.0000
C4 -1.3579 1.0357 0.0000   0.9734 -1.4033 0.0000
C5 0.0000 0.7256 0.0000   -0.2233 -0.6904 0.0000
C6 0.4294 -0.6183 0.0000   -0.2184 0.7204 0.0000
C7 1.9066 -0.6274 0.0000   -1.6211 1.1836 0.0000
C8 2.3637 0.6432 0.0000   -2.4469 0.1152 0.0000
C9 1.2140 1.6310 0.0000   -1.6569 -1.1783 0.0000
H10 -3.3559 0.2113 0.0000   3.1281 -1.2336 0.0000
H11 -2.6020 -2.1492 0.0000   3.1370 1.2444 0.0000
H12 -0.1714 -2.7035 0.0000   0.9949 2.5196 0.0000
H13 -1.6976 2.0715 0.0000   0.9779 -2.4933 0.0000
H14 2.5181 -1.5267 0.0000   -1.9262 2.2274 0.0000
H15 3.4084 0.9435 0.0000   -3.5334 0.1509 0.0000
H16 1.2392 2.2861 0.8833   -1.8824 -1.7940 0.8833
H17 1.2392 2.2861 -0.8833   -1.8824 -1.7940 -0.8833
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.4017 2.4367 1.4040 2.4069 2.7864 4.2418 4.7004 3.8713 1.0888 2.1581 3.4243 2.1678 5.0411 5.7788 4.3045 4.3045
C2 1.4017 1.4018 2.4376 2.7887 2.4067 3.8387 4.6732 4.2838 2.1589 1.0889 2.1677 3.4243 4.3854 5.7489 4.8601 4.8601
C3 2.4367 1.4018 2.8334 2.4409 1.3976 2.6183 3.6758 3.7131 3.4184 2.1594 1.0895 3.9234 3.0190 4.6966 4.4046 4.4046
C4 1.4040 2.4376 2.8334 1.3928 2.4352 3.6637 3.7422 2.6399 2.1614 3.4193 3.9229 1.0900 4.6464 4.7672 3.0147 3.0147
C5 2.4069 2.7887 2.4409 1.3928 1.4109 2.3379 2.3651 1.5144 3.3951 3.8775 3.4334 2.1663 3.3784 3.4154 2.1796 2.1796
C6 2.7864 2.4067 1.3976 2.4352 1.4109 1.4772 2.3092 2.3821 3.8752 3.3961 2.1700 3.4291 2.2777 3.3636 3.1419 3.1419
C7 4.2418 3.8387 2.6183 3.6637 2.3379 1.4772 1.3503 2.3622 5.3289 4.7585 2.9374 4.5027 1.0875 2.1733 3.1168 3.1168
C8 4.7004 4.6732 3.6758 3.7422 2.3651 2.3092 1.3503 1.5157 5.7359 5.6969 4.1985 4.3051 2.1754 1.0871 2.1780 2.1780
C9 3.8713 4.2838 3.7131 2.6399 1.5144 2.3821 2.3622 1.5157 4.7853 5.3713 4.5505 2.9447 3.4164 2.2996 1.1000 1.1000
H10 1.0888 2.1589 3.4184 2.1614 3.3951 3.8752 5.3289 5.7359 4.7853 2.4780 4.3171 2.4920 6.1258 6.8039 5.1186 5.1186
H11 2.1581 1.0889 2.1594 3.4193 3.8775 3.3961 4.7585 5.6969 5.3713 2.4780 2.4929 4.3165 5.1578 6.7594 5.9335 5.9335
H12 3.4243 2.1677 1.0895 3.9229 3.4334 2.1700 2.9374 4.1985 4.5505 4.3171 2.4929 5.0129 2.9357 5.1104 5.2598 5.2598
H13 2.1678 3.4243 3.9234 1.0900 2.1663 3.4291 4.5027 4.3051 2.9447 2.4920 4.3165 5.0129 5.5425 5.2291 3.0742 3.0742
H14 5.0411 4.3854 3.0190 4.6464 3.3784 2.2777 1.0875 2.1754 3.4164 6.1258 5.1578 2.9357 5.5425 2.6258 4.1175 4.1175
H15 5.7788 5.7489 4.6966 4.7672 3.4154 3.3636 2.1733 1.0871 2.2996 6.8039 6.7594 5.1104 5.2291 2.6258 2.6997 2.6997
H16 4.3045 4.8601 4.4046 3.0147 2.1796 3.1419 3.1168 2.1780 1.1000 5.1186 5.9335 5.2598 3.0742 4.1175 2.6997 1.7666
H17 4.3045 4.8601 4.4046 3.0147 2.1796 3.1419 3.1168 2.1780 1.1000 5.1186 5.9335 5.2598 3.0742 4.1175 2.6997 1.7666
Maximum atom distance is 6.8039Å 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 120.726 C1 C4 C5 118.769
C2 C1 C4 120.636 C2 C3 C6 118.570
C3 C6 C5 120.715 C3 C6 C7 131.210
C4 C5 C6 120.584 C4 C5 C9 130.423
C5 C6 C7 108.075 C5 C9 C8 102.619
C6 C5 C9 108.993 C6 C7 C8 109.431
C7 C8 C9 110.882
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 119.580 C1 C4 H13 120.209
C2 C1 H10 119.656 C2 C3 H12 120.425
C3 C2 H11 119.693 C4 C1 H10 119.707
C5 C4 H13 121.022 C5 C9 H16 111.987
C5 C9 H17 111.987 C6 C3 H12 121.005
C6 C7 H14 124.569 C7 C8 H15 125.823
C8 C7 H14 126.001 C8 C9 H16 111.761
C8 C9 H17 111.761 C9 C8 H15 123.295
H16 C9 H17 106.831

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