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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-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3177 -0.0191 0.0000   2.2085 -0.7033 0.0000
C2 -1.8816 -1.3713 0.0000   2.2149 0.7175 0.0000
C3 -0.4987 -1.6890 0.0000   0.9997 1.4499 0.0000
C4 -1.3767 1.0477 0.0000   0.9822 -1.4242 0.0000
C5 0.0000 0.7384 0.0000   -0.2298 -0.7017 0.0000
C6 0.4398 -0.6258 0.0000   -0.2232 0.7316 0.0000
C7 1.9237 -0.6313 0.0000   -1.6317 1.1987 0.0000
C8 2.3881 0.6593 0.0000   -2.4746 0.1168 0.0000
C9 1.2259 1.6520 0.0000   -1.6792 -1.1884 0.0000
H10 -3.3893 0.2038 0.0000   3.1574 -1.2487 0.0000
H11 -2.6220 -2.1774 0.0000   3.1695 1.2531 0.0000
H12 -0.1681 -2.7320 0.0000   1.0101 2.5439 0.0000
H13 -1.7216 2.0864 0.0000   0.9867 -2.5186 0.0000
H14 2.5392 -1.5343 0.0000   -1.9355 2.2484 0.0000
H15 3.4374 0.9621 0.0000   -3.5661 0.1556 0.0000
H16 1.2540 2.3130 0.8869   -1.9116 -1.8078 0.8869
H17 1.2540 2.3130 -0.8869   -1.9116 -1.8078 -0.8869
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.4208 2.4693 1.4225 2.4384 2.8235 4.2854 4.7544 3.9178 1.0945 2.1797 3.4613 2.1882 5.0878 5.8381 4.3568 4.3568
C2 1.4208 1.4189 2.4711 2.8269 2.4382 3.8766 4.7279 4.3355 2.1804 1.0946 2.1880 3.4614 4.4238 5.8083 4.9185 4.9185
C3 2.4693 1.4189 2.8741 2.4782 1.4182 2.6433 3.7213 3.7599 3.4552 2.1788 1.0941 3.9685 3.0419 4.7457 4.4581 4.4581
C4 1.4225 2.4711 2.8741 1.4110 2.4699 3.7030 3.7848 2.6718 2.1823 3.4572 3.9682 1.0944 4.6905 4.8148 3.0509 3.0509
C5 2.4384 2.8269 2.4782 1.4110 1.4333 2.3615 2.3894 1.5288 3.4312 3.9214 3.4745 2.1866 3.4077 3.4446 2.1996 2.1996
C6 2.8235 2.4382 1.4182 2.4699 1.4333 1.4839 2.3339 2.4096 3.9179 3.4326 2.1922 3.4681 2.2876 3.3922 3.1758 3.1758
C7 4.2854 3.8766 2.6433 3.7030 2.3615 1.4839 1.3715 2.3875 5.3782 4.8015 2.9646 4.5469 1.0928 2.1977 3.1470 3.1470
C8 4.7544 4.7279 3.7213 3.7848 2.3894 2.3339 1.3715 1.5285 5.7952 5.7574 4.2467 4.3504 2.1987 1.0921 2.1926 2.1926
C9 3.9178 4.3355 3.7599 2.6718 1.5288 2.4096 2.3875 1.5285 4.8370 5.4287 4.6003 2.9793 3.4463 2.3166 1.1065 1.1065
H10 1.0945 2.1804 3.4552 2.1823 3.4312 3.9179 5.3782 5.7952 4.8370 2.5018 4.3583 2.5149 6.1780 6.8686 5.1764 5.1764
H11 2.1797 1.0946 2.1788 3.4572 3.9214 3.4326 4.8015 5.7574 5.4287 2.5018 2.5158 4.3578 5.2012 6.8245 5.9978 5.9978
H12 3.4613 2.1880 1.0941 3.9682 3.4745 2.1922 2.9646 4.2467 4.6003 4.3583 2.5158 5.0626 2.9605 5.1620 5.3161 5.3161
H13 2.1882 3.4614 3.9685 1.0944 2.1866 3.4681 4.5469 4.3504 2.9793 2.5149 4.3578 5.0626 5.5914 5.2801 3.1132 3.1132
H14 5.0878 4.4238 3.0419 4.6905 3.4077 2.2876 1.0928 2.1987 3.4463 6.1780 5.2012 2.9605 5.5914 2.6530 4.1521 4.1521
H15 5.8381 5.8083 4.7457 4.8148 3.4446 3.3922 2.1977 1.0921 2.3166 6.8686 6.8245 5.1620 5.2801 2.6530 2.7163 2.7163
H16 4.3568 4.9185 4.4581 3.0509 2.1996 3.1758 3.1470 2.1926 1.1065 5.1764 5.9978 5.3161 3.1132 4.1521 2.7163 1.7738
H17 4.3568 4.9185 4.4581 3.0509 2.1996 3.1758 3.1470 2.1926 1.1065 5.1764 5.9978 5.3161 3.1132 4.1521 2.7163 1.7738
Maximum atom distance is 6.8686Å 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 120.817 C1 C4 C5 118.753
C2 C1 C4 120.709 C2 C3 C6 118.494
C3 C6 C5 120.697 C3 C6 C7 131.222
C4 C5 C6 120.531 C4 C5 C9 130.642
C5 C6 C7 108.081 C5 C9 C8 102.801
C6 C5 C9 108.827 C6 C7 C8 109.576
C7 C8 C9 110.715
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 119.554 C1 C4 H13 120.214
C2 C1 H10 119.629 C2 C3 H12 120.527
C3 C2 H11 119.629 C4 C1 H10 119.662
C5 C4 H13 121.033 C5 C9 H16 112.170
C5 C9 H17 112.170 C6 C3 H12 120.979
C6 C7 H14 124.492 C7 C8 H15 125.888
C8 C7 H14 125.932 C8 C9 H16 111.633
C8 C9 H17 111.633 C9 C8 H15 123.397
H16 C9 H17 106.559

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