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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

MP2/LANL2DZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3298 -0.0149 0.0000   2.2185 -0.7118 0.0000
C2 -1.8927 -1.3761 0.0000   2.2273 0.7179 0.0000
C3 -0.5022 -1.6951 0.0000   1.0054 1.4542 0.0000
C4 -1.3818 1.0554 0.0000   0.9842 -1.4334 0.0000
C5 0.0000 0.7416 0.0000   -0.2311 -0.7046 0.0000
C6 0.4394 -0.6289 0.0000   -0.2215 0.7345 0.0000
C7 1.9332 -0.6414 0.0000   -1.6371 1.2118 0.0000
C8 2.4046 0.6573 0.0000   -2.4897 0.1247 0.0000
C9 1.2325 1.6641 0.0000   -1.6897 -1.1972 0.0000
H10 -3.4019 0.2084 0.0000   3.1676 -1.2580 0.0000
H11 -2.6349 -2.1814 0.0000   3.1834 1.2518 0.0000
H12 -0.1728 -2.7393 0.0000   1.0178 2.5491 0.0000
H13 -1.7247 2.0954 0.0000   0.9859 -2.5285 0.0000
H14 2.5432 -1.5473 0.0000   -1.9345 2.2627 0.0000
H15 3.4549 0.9593 0.0000   -3.5818 0.1650 0.0000
H16 1.2585 2.3168 0.8951   -1.9178 -1.8094 0.8951
H17 1.2585 2.3168 -0.8951   -1.9178 -1.8094 -0.8951
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.4297 2.4826 1.4298 2.4495 2.8365 4.3088 4.7819 3.9382 1.0951 2.1879 3.4749 2.1954 5.1083 5.8662 4.3720 4.3720
C2 1.4297 1.4266 2.4846 2.8402 2.4488 3.8958 4.7541 4.3600 2.1883 1.0951 2.1946 3.4757 4.4392 5.8354 4.9365 4.9365
C3 2.4826 1.4266 2.8877 2.4879 1.4225 2.6536 3.7395 3.7807 3.4686 2.1874 1.0949 3.9828 3.0490 4.7650 4.4718 4.4718
C4 1.4298 2.4846 2.8877 1.4170 2.4807 3.7240 3.8073 2.6843 2.1905 3.4709 3.9826 1.0951 4.7095 4.8377 3.0600 3.0600
C5 2.4495 2.8402 2.4879 1.4170 1.4392 2.3769 2.4061 1.5395 3.4434 3.9353 3.4851 2.1926 3.4215 3.4618 2.2060 2.2060
C6 2.8365 2.4488 1.4225 2.4807 1.4392 1.4939 2.3487 2.4263 3.9315 3.4440 2.1974 3.4793 2.2955 3.4082 3.1859 3.1859
C7 4.3088 3.8958 2.6536 3.7240 2.3769 1.4939 1.3816 2.4096 5.4024 4.8207 2.9726 4.5684 1.0921 2.2086 3.1635 3.1635
C8 4.7819 4.7541 3.7395 3.8073 2.4061 2.3487 1.3816 1.5451 5.8239 5.7840 4.2638 4.3726 2.2090 1.0929 2.2066 2.2066
C9 3.9382 4.3600 3.7807 2.6843 1.5395 2.4263 2.4096 1.5451 4.8577 5.4539 4.6222 2.9885 3.4686 2.3315 1.1082 1.1082
H10 1.0951 2.1883 3.4686 2.1905 3.4434 3.9315 5.4024 5.8239 4.8577 2.5098 4.3722 2.5247 6.1989 6.8978 5.1929 5.1929
H11 2.1879 1.0951 2.1874 3.4709 3.9353 3.4440 4.8207 5.7840 5.4539 2.5098 2.5245 4.3726 5.2168 6.8520 6.0161 6.0161
H12 3.4749 2.1946 1.0949 3.9826 3.4851 2.1974 2.9726 4.2638 4.6222 4.3722 2.5245 5.0777 2.9661 5.1808 5.3305 5.3305
H13 2.1954 3.4757 3.9828 1.0951 2.1926 3.4793 4.5684 4.3726 2.9885 2.5247 4.3726 5.0777 5.6111 5.3027 3.1224 3.1224
H14 5.1083 4.4392 3.0490 4.7095 3.4215 2.2955 1.0921 2.2090 3.4686 6.1989 5.2168 2.9661 5.6111 2.6673 4.1693 4.1693
H15 5.8662 5.8354 4.7650 4.8377 3.4618 3.4082 2.2086 1.0929 2.3315 6.8978 6.8520 5.1808 5.3027 2.6673 2.7328 2.7328
H16 4.3720 4.9365 4.4718 3.0600 2.2060 3.1859 3.1635 2.2066 1.1082 5.1929 6.0161 5.3305 3.1224 4.1693 2.7328 1.7903
H17 4.3720 4.9365 4.4718 3.0600 2.2060 3.1859 3.1635 2.2066 1.1082 5.1929 6.0161 5.3305 3.1224 4.1693 2.7328 1.7903
Maximum atom distance is 6.8978Å 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 120.723 C1 C4 C5 118.736
C2 C1 C4 120.665 C2 C3 C6 118.530
C3 C6 C5 120.774 C3 C6 C7 130.972
C4 C5 C6 120.572 C4 C5 C9 130.389
C5 C6 C7 108.254 C5 C9 C8 102.523
C6 C5 C9 109.039 C6 C7 C8 109.472
C7 C8 C9 110.711
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 119.528 C1 C4 H13 120.223
C2 C1 H10 119.567 C2 C3 H12 120.429
C3 C2 H11 119.749 C4 C1 H10 119.768
C5 C4 H13 121.042 C5 C9 H16 111.823
C5 C9 H17 111.823 C6 C3 H12 121.041
C6 C7 H14 124.433 C7 C8 H15 125.993
C8 C7 H14 126.095 C8 C9 H16 111.470
C8 C9 H17 111.470 C9 C8 H15 123.296
H16 C9 H17 107.758

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