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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

B97D3/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2848 -0.0106 0.0000   2.1760 -0.6967 0.0000
C2 -1.8602 -1.3432 0.0000   2.1844 0.7019 0.0000
C3 -0.4993 -1.6601 0.0000   0.9884 1.4242 0.0000
C4 -1.3526 1.0353 0.0000   0.9660 -1.4030 0.0000
C5 0.0000 0.7272 0.0000   -0.2249 -0.6915 0.0000
C6 0.4318 -0.6191 0.0000   -0.2191 0.7223 0.0000
C7 1.8944 -0.6284 0.0000   -1.6071 1.1836 0.0000
C8 2.3599 0.6389 0.0000   -2.4418 0.1225 0.0000
C9 1.2151 1.6231 0.0000   -1.6576 -1.1676 0.0000
H10 -3.3473 0.2146 0.0000   3.1168 -1.2395 0.0000
H11 -2.5986 -2.1401 0.0000   3.1331 1.2313 0.0000
H12 -0.1738 -2.6968 0.0000   0.9995 2.5108 0.0000
H13 -1.6895 2.0691 0.0000   0.9666 -2.4902 0.0000
H14 2.4988 -1.5292 0.0000   -1.9032 2.2271 0.0000
H15 3.4018 0.9371 0.0000   -3.5248 0.1612 0.0000
H16 1.2414 2.2835 0.8783   -1.8869 -1.7875 0.8783
H17 1.2414 2.2835 -0.8783   -1.8869 -1.7875 -0.8783
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.3986 2.4307 1.4010 2.4009 2.7839 4.2246 4.6899 3.8624 1.0862 2.1524 3.4164 2.1632 5.0188 5.7650 4.2974 4.2974
C2 1.3986 1.3972 2.4321 2.7833 2.4036 3.8220 4.6624 4.2727 2.1536 1.0864 2.1624 3.4165 4.3629 5.7348 4.8522 4.8522
C3 2.4307 1.3972 2.8272 2.4389 1.3966 2.6066 3.6689 3.7038 3.4096 2.1534 1.0867 3.9144 3.0010 4.6865 4.3992 4.3992
C4 1.4010 2.4321 2.8272 1.3873 2.4334 3.6484 3.7337 2.6342 2.1570 3.4111 3.9139 1.0872 4.6271 4.7554 3.0097 3.0097
C5 2.4009 2.7833 2.4389 1.3873 1.4139 2.3294 2.3616 1.5097 3.3864 3.8696 3.4284 2.1575 3.3667 3.4082 2.1759 2.1759
C6 2.7839 2.4036 1.3966 2.4334 1.4139 1.4626 2.3023 2.3751 3.8700 3.3906 2.1641 3.4243 2.2585 3.3530 3.1388 3.1388
C7 4.2246 3.8220 2.6066 3.6484 2.3294 1.4626 1.3500 2.3517 5.3091 4.7404 2.9250 4.4856 1.0848 2.1732 3.1107 3.1107
C8 4.6899 4.6624 3.6689 3.7337 2.3616 2.3023 1.3500 1.5097 5.7230 5.6841 4.1889 4.2946 2.1725 1.0837 2.1742 2.1742
C9 3.8624 4.2727 3.7038 2.6342 1.5097 2.3751 2.3517 1.5097 4.7749 5.3577 4.5377 2.9387 3.4036 2.2917 1.0992 1.0992
H10 1.0862 2.1536 3.4096 2.1570 3.3864 3.8700 5.3091 5.7230 4.7749 2.4708 4.3066 2.4875 6.1006 6.7876 5.1096 5.1096
H11 2.1524 1.0864 2.1534 3.4111 3.8696 3.3906 4.7404 5.6841 5.3577 2.4708 2.4878 4.3062 5.1338 6.7433 5.9232 5.9232
H12 3.4164 2.1624 1.0867 3.9139 3.4284 2.1641 2.9250 4.1889 4.5377 4.3066 2.4878 5.0011 2.9166 5.0980 5.2514 5.2514
H13 2.1632 3.4165 3.9144 1.0872 2.1575 3.4243 4.4856 4.2946 2.9387 2.4875 4.3062 5.0011 5.5217 5.2155 3.0672 3.0672
H14 5.0188 4.3629 3.0010 4.6271 3.3667 2.2585 1.0848 2.1725 3.4036 6.1006 5.1338 2.9166 5.5217 2.6264 4.1096 4.1096
H15 5.7650 5.7348 4.6865 4.7554 3.4082 3.3530 2.1732 1.0837 2.2917 6.7876 6.7433 5.0980 5.2155 2.6264 2.6928 2.6928
H16 4.2974 4.8522 4.3992 3.0097 2.1759 3.1388 3.1107 2.1742 1.0992 5.1096 5.9232 5.2514 3.0672 4.1096 2.6928 1.7565
H17 4.2974 4.8522 4.3992 3.0097 2.1759 3.1388 3.1107 2.1742 1.0992 5.1096 5.9232 5.2514 3.0672 4.1096 2.6928 1.7565
Maximum atom distance is 6.7876Å 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 120.763 C1 C4 C5 118.858
C2 C1 C4 120.633 C2 C3 C6 118.696
C3 C6 C5 120.440 C3 C6 C7 131.418
C4 C5 C6 120.609 C4 C5 C9 130.751
C5 C6 C7 108.142 C5 C9 C8 102.945
C6 C5 C9 108.640 C6 C7 C8 109.786
C7 C8 C9 110.487
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 119.507 C1 C4 H13 120.250
C2 C1 H10 119.611 C2 C3 H12 120.510
C3 C2 H11 119.730 C4 C1 H10 119.755
C5 C4 H13 120.892 C5 C9 H16 112.058
C5 C9 H17 112.058 C6 C3 H12 120.794
C6 C7 H14 124.271 C7 C8 H15 126.122
C8 C7 H14 125.942 C8 C9 H16 111.884
C8 C9 H17 111.884 C9 C8 H15 123.391
H16 C9 H17 106.167

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