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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

B3PW91/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2815 -0.0140 0.0000   2.1792 -0.6757 0.0000
C2 -1.8556 -1.3440 0.0000   2.1748 0.7209 0.0000
C3 -0.4960 -1.6585 0.0000   0.9738 1.4312 0.0000
C4 -1.3529 1.0318 0.0000   0.9781 -1.3922 0.0000
C5 0.0000 0.7254 0.0000   -0.2191 -0.6916 0.0000
C6 0.4314 -0.6170 0.0000   -0.2249 0.7185 0.0000
C7 1.8943 -0.6241 0.0000   -1.6173 1.1670 0.0000
C8 2.3534 0.6417 0.0000   -2.4374 0.0990 0.0000
C9 1.2110 1.6218 0.0000   -1.6443 -1.1803 0.0000
H10 -3.3446 0.2102 0.0000   3.1249 -1.2105 0.0000
H11 -2.5922 -2.1429 0.0000   3.1183 1.2599 0.0000
H12 -0.1697 -2.6952 0.0000   0.9758 2.5181 0.0000
H13 -1.6923 2.0649 0.0000   0.9897 -2.4796 0.0000
H14 2.5018 -1.5230 0.0000   -1.9250 2.2074 0.0000
H15 3.3952 0.9424 0.0000   -3.5213 0.1271 0.0000
H16 1.2384 2.2823 0.8783   -1.8699 -1.8017 0.8783
H17 1.2384 2.2823 -0.8783   -1.8699 -1.8017 -0.8783
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.3966 2.4273 1.3986 2.3983 2.7791 4.2201 4.6811 3.8566 1.0865 2.1514 3.4130 2.1608 5.0156 5.7567 4.2935 4.2935
C2 1.3966 1.3954 2.4285 2.7796 2.3997 3.8183 4.6539 4.2662 2.1524 1.0866 2.1605 3.4128 4.3610 5.7270 4.8471 4.8471
C3 2.4273 1.3954 2.8234 2.4350 1.3945 2.6045 3.6620 3.6979 3.4067 2.1514 1.0869 3.9108 3.0009 4.6804 4.3942 4.3942
C4 1.3986 2.4285 2.8234 1.3871 2.4295 3.6450 3.7268 2.6309 2.1545 3.4080 3.9103 1.0874 4.6244 4.7489 3.0083 3.0083
C5 2.3983 2.7796 2.4350 1.3871 1.4101 2.3258 2.3549 1.5067 3.3840 3.8661 3.4249 2.1583 3.3637 3.4021 2.1746 2.1746
C6 2.7791 2.3997 1.3945 2.4295 1.4101 1.4629 2.2975 2.3707 3.8655 3.3868 2.1634 3.4210 2.2599 3.3490 3.1351 3.1351
C7 4.2201 3.8183 2.6045 3.6450 2.3258 1.4629 1.3465 2.3475 5.3048 4.7366 2.9240 4.4826 1.0849 2.1694 3.1062 3.1062
C8 4.6811 4.6539 3.6620 3.7268 2.3549 2.2975 1.3465 1.5052 5.7143 5.6757 4.1835 4.2888 2.1697 1.0843 2.1694 2.1694
C9 3.8566 4.2662 3.6979 2.6309 1.5067 2.3707 2.3475 1.5052 4.7693 5.3514 4.5325 2.9370 3.3994 2.2874 1.0992 1.0992
H10 1.0865 2.1524 3.4067 2.1545 3.3840 3.8655 5.3048 5.7143 4.7693 2.4704 4.3036 2.4839 6.0978 6.7794 5.1057 5.1057
H11 2.1514 1.0866 2.1514 3.4080 3.8661 3.3868 4.7366 5.6757 5.3514 2.4704 2.4847 4.3029 5.1316 6.7355 5.9184 5.9184
H12 3.4130 2.1605 1.0869 3.9103 3.4249 2.1634 2.9240 4.1835 4.5325 4.3036 2.4847 4.9977 2.9173 5.0932 5.2469 5.2469
H13 2.1608 3.4128 3.9108 1.0874 2.1583 3.4210 4.4826 4.2888 2.9370 2.4839 4.3029 4.9977 5.5193 5.2099 3.0672 3.0672
H14 5.0156 4.3610 3.0009 4.6244 3.3637 2.2599 1.0849 2.1697 3.3994 6.0978 5.1316 2.9173 5.5193 2.6222 4.1046 4.1046
H15 5.7567 5.7270 4.6804 4.7489 3.4021 3.3490 2.1694 1.0843 2.2874 6.7794 6.7355 5.0932 5.2099 2.6222 2.6867 2.6867
H16 4.2935 4.8471 4.3942 3.0083 2.1746 3.1351 3.1062 2.1694 1.0992 5.1057 5.9184 5.2469 3.0672 4.1046 2.6867 1.7565
H17 4.2935 4.8471 4.3942 3.0083 2.1746 3.1351 3.1062 2.1694 1.0992 5.1057 5.9184 5.2469 3.0672 4.1046 2.6867 1.7565
Maximum atom distance is 6.7794Å 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 120.779 C1 C4 C5 118.842
C2 C1 C4 120.641 C2 C3 C6 118.665
C3 C6 C5 120.498 C3 C6 C7 131.412
C4 C5 C6 120.575 C4 C5 C9 130.732
C5 C6 C7 108.090 C5 C9 C8 102.865
C6 C5 C9 108.693 C6 C7 C8 109.665
C7 C8 C9 110.688
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 119.562 C1 C4 H13 120.207
C2 C1 H10 119.666 C2 C3 H12 120.495
C3 C2 H11 119.659 C4 C1 H10 119.693
C5 C4 H13 120.951 C5 C9 H16 112.178
C5 C9 H17 112.178 C6 C3 H12 120.840
C6 C7 H14 124.327 C7 C8 H15 126.038
C8 C7 H14 126.008 C8 C9 H16 111.860
C8 C9 H17 111.860 C9 C8 H15 123.275
H16 C9 H17 106.063

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