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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

HF/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2719 -0.0045 0.0000   2.1673 -0.6813 0.0000
C2 -1.8555 -1.3265 0.0000   2.1693 0.7048 0.0000
C3 -0.5037 -1.6432 0.0000   0.9760 1.4146 0.0000
C4 -1.3421 1.0298 0.0000   0.9688 -1.3868 0.0000
C5 0.0000 0.7186 0.0000   -0.2168 -0.6851 0.0000
C6 0.4182 -0.6127 0.0000   -0.2138 0.7103 0.0000
C7 1.8911 -0.6277 0.0000   -1.6136 1.1691 0.0000
C8 2.3491 0.6175 0.0000   -2.4259 0.1201 0.0000
C9 1.2152 1.6154 0.0000   -1.6460 -1.1734 0.0000
H10 -3.3231 0.2230 0.0000   3.1009 -1.2153 0.0000
H11 -2.5878 -2.1144 0.0000   3.1052 1.2350 0.0000
H12 -0.1857 -2.6712 0.0000   0.9830 2.4906 0.0000
H13 -1.6738 2.0540 0.0000   0.9760 -2.4633 0.0000
H14 2.4884 -1.5207 0.0000   -1.9136 2.2006 0.0000
H15 3.3837 0.9057 0.0000   -3.4993 0.1575 0.0000
H16 1.2478 2.2618 0.8738   -1.8721 -1.7799 0.8738
H17 1.2478 2.2618 -0.8738   -1.8721 -1.7799 -0.8738
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.3861 2.4108 1.3907 2.3841 2.7579 4.2094 4.6626 3.8450 1.0755 2.1334 3.3858 2.1436 4.9959 5.7283 4.2764 4.2764
C2 1.3861 1.3884 2.4116 2.7614 2.3831 3.8112 4.6322 4.2526 2.1342 1.0756 2.1439 3.3854 4.3482 5.6949 4.8239 4.8239
C3 2.4108 1.3884 2.8015 2.4149 1.3826 2.6012 3.6399 3.6842 3.3811 2.1368 1.0760 3.8779 2.9946 4.6485 4.3681 4.3681
C4 1.3907 2.4116 2.8015 1.3778 2.4076 3.6334 3.7142 2.6236 2.1390 3.3820 3.8775 1.0765 4.6020 4.7275 2.9982 2.9982
C5 2.3841 2.7614 2.4149 1.3778 1.3954 2.3214 2.3512 1.5103 3.3598 3.8370 3.3948 2.1412 3.3476 3.3889 2.1684 2.1684
C6 2.7579 2.3831 1.3826 2.4076 1.3954 1.4730 2.2895 2.3664 3.8334 3.3602 2.1452 3.3893 2.2606 3.3317 3.1169 3.1169
C7 4.2094 3.8112 2.6012 3.6334 2.3214 1.4730 1.3268 2.3427 5.2831 4.7192 2.9135 4.4609 1.0743 2.1399 3.0866 3.0866
C8 4.6626 4.6322 3.6399 3.7142 2.3512 2.2895 1.3268 1.5104 5.6858 5.6423 4.1521 4.2716 2.1427 1.0741 2.1634 2.1634
C9 3.8450 4.2526 3.6842 2.6236 1.5103 2.3664 2.3427 1.5104 4.7471 5.3268 4.5097 2.9221 3.3847 2.2816 1.0874 1.0874
H10 1.0755 2.1342 3.3811 2.1390 3.3598 3.8334 5.2831 5.6858 4.7471 2.4502 4.2684 2.4643 6.0674 6.7414 5.0807 5.0807
H11 2.1334 1.0756 2.1368 3.3820 3.8370 3.3602 4.7192 5.6423 5.3268 2.4502 2.4659 4.2674 5.1108 6.6918 5.8844 5.8844
H12 3.3858 2.1439 1.0760 3.8775 3.3948 2.1452 2.9135 4.1521 4.5097 4.2684 2.4659 4.9539 2.9111 5.0532 5.2108 5.2108
H13 2.1436 3.3854 3.8779 1.0765 2.1412 3.3893 4.4609 4.2716 2.9221 2.4643 4.2674 4.9539 5.4865 5.1862 3.0565 3.0565
H14 4.9959 4.3482 2.9946 4.6020 3.3476 2.2606 1.0743 2.1427 3.3847 6.0674 5.1108 2.9111 5.4865 2.5863 4.0755 4.0755
H15 5.7283 5.6949 4.6485 4.7275 3.3889 3.3317 2.1399 1.0741 2.2816 6.7414 6.6918 5.0532 5.1862 2.5863 2.6767 2.6767
H16 4.2764 4.8239 4.3681 2.9982 2.1684 3.1169 3.0866 2.1634 1.0874 5.0807 5.8844 5.2108 3.0565 4.0755 2.6767 1.7475
H17 4.2764 4.8239 4.3681 2.9982 2.1684 3.1169 3.0866 2.1634 1.0874 5.0807 5.8844 5.2108 3.0565 4.0755 2.6767 1.7475
Maximum atom distance is 6.7414Å 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 120.665 C1 C4 C5 118.894
C2 C1 C4 120.567 C2 C3 C6 118.631
C3 C6 C5 120.747 C3 C6 C7 131.231
C4 C5 C6 120.496 C4 C5 C9 130.515
C5 C6 C7 108.021 C5 C9 C8 102.221
C6 C5 C9 108.989 C6 C7 C8 109.608
C7 C8 C9 111.160
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 119.609 C1 C4 H13 120.106
C2 C1 H10 119.688 C2 C3 H12 120.374
C3 C2 H11 119.726 C4 C1 H10 119.745
C5 C4 H13 121.000 C5 C9 H16 112.154
C5 C9 H17 112.154 C6 C3 H12 120.996
C6 C7 H14 124.361 C7 C8 H15 125.758
C8 C7 H14 126.031 C8 C9 H16 111.735
C8 C9 H17 111.735 C9 C8 H15 123.082
H16 C9 H17 106.939

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