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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

MP2/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2833 -0.0161 0.0000   2.1764 -0.6909 0.0000
C2 -1.8541 -1.3494 0.0000   2.1806 0.7098 0.0000
C3 -0.4925 -1.6629 0.0000   0.9827 1.4290 0.0000
C4 -1.3565 1.0330 0.0000   0.9705 -1.4019 0.0000
C5 0.0000 0.7258 0.0000   -0.2245 -0.6902 0.0000
C6 0.4330 -0.6171 0.0000   -0.2209 0.7208 0.0000
C7 1.8964 -0.6243 0.0000   -1.6103 1.1802 0.0000
C8 2.3539 0.6478 0.0000   -2.4389 0.1120 0.0000
C9 1.2084 1.6269 0.0000   -1.6524 -1.1733 0.0000
H10 -3.3479 0.2063 0.0000   3.1199 -1.2318 0.0000
H11 -2.5902 -2.1502 0.0000   3.1283 1.2436 0.0000
H12 -0.1647 -2.7010 0.0000   0.9921 2.5176 0.0000
H13 -1.6987 2.0669 0.0000   0.9761 -2.4910 0.0000
H14 2.5065 -1.5234 0.0000   -1.9124 2.2240 0.0000
H15 3.3965 0.9505 0.0000   -3.5240 0.1467 0.0000
H16 1.2333 2.2842 0.8803   -1.8793 -1.7907 0.8803
H17 1.2333 2.2842 -0.8803   -1.8793 -1.7907 -0.8803
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.4007 2.4328 1.3999 2.4009 2.7820 4.2238 4.6846 3.8590 1.0876 2.1560 3.4201 2.1636 5.0214 5.7615 4.2934 4.2934
C2 1.4007 1.3972 2.4338 2.7829 2.4015 3.8200 4.6580 4.2705 2.1568 1.0877 2.1635 3.4199 4.3641 5.7323 4.8487 4.8487
C3 2.4328 1.3972 2.8309 2.4389 1.3965 2.6049 3.6663 3.7035 3.4128 2.1536 1.0887 3.9200 3.0023 4.6856 4.3968 4.3968
C4 1.3999 2.4338 2.8309 1.3909 2.4342 3.6508 3.7304 2.6328 2.1562 3.4139 3.9196 1.0891 4.6323 4.7538 3.0079 3.0079
C5 2.4009 2.7829 2.4389 1.3909 1.4110 2.3279 2.3552 1.5074 3.3880 3.8705 3.4308 2.1643 3.3677 3.4039 2.1735 2.1735
C6 2.7820 2.4015 1.3965 2.4342 1.4110 1.4634 2.3000 2.3742 3.8695 3.3897 2.1680 3.4276 2.2629 3.3526 3.1357 3.1357
C7 4.2238 3.8200 2.6049 3.6508 2.3279 1.4634 1.3519 2.3539 5.3097 4.7390 2.9260 4.4908 1.0866 2.1749 3.1102 3.1102
C8 4.6846 4.6580 3.6663 3.7304 2.3552 2.3000 1.3519 1.5069 5.7189 5.6810 4.1903 4.2939 2.1766 1.0856 2.1698 2.1698
C9 3.8590 4.2705 3.7035 2.6328 1.5074 2.3742 2.3539 1.5069 4.7727 5.3569 4.5405 2.9403 3.4072 2.2902 1.0989 1.0989
H10 1.0876 2.1568 3.4128 2.1562 3.3880 3.8695 5.3097 5.7189 4.7727 2.4753 4.3111 2.4863 6.1046 6.7854 5.1069 5.1069
H11 2.1560 1.0877 2.1536 3.4139 3.8705 3.3897 4.7390 5.6810 5.3569 2.4753 2.4873 4.3103 5.1351 6.7421 5.9209 5.9209
H12 3.4201 2.1635 1.0887 3.9196 3.4308 2.1680 2.9260 4.1903 4.5405 4.3111 2.4873 5.0087 2.9193 5.1006 5.2518 5.2518
H13 2.1636 3.4199 3.9200 1.0891 2.1643 3.4276 4.4908 4.2939 2.9403 2.4863 4.3103 5.0087 5.5294 5.2161 3.0690 3.0690
H14 5.0214 4.3641 3.0023 4.6323 3.3677 2.2629 1.0866 2.1766 3.4072 6.1046 5.1351 2.9193 5.5294 2.6291 4.1101 4.1101
H15 5.7615 5.7323 4.6856 4.7538 3.4039 3.3526 2.1749 1.0856 2.2902 6.7854 6.7421 5.1006 5.2161 2.6291 2.6894 2.6894
H16 4.2934 4.8487 4.3968 3.0079 2.1735 3.1357 3.1102 2.1698 1.0989 5.1069 5.9209 5.2518 3.0690 4.1101 2.6894 1.7605
H17 4.2934 4.8487 4.3968 3.0079 2.1735 3.1357 3.1102 2.1698 1.0989 5.1069 5.9209 5.2518 3.0690 4.1101 2.6894 1.7605
Maximum atom distance is 6.7854Å 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 120.809 C1 C4 C5 118.700
C2 C1 C4 120.696 C2 C3 C6 118.546
C3 C6 C5 120.620 C3 C6 C7 131.229
C4 C5 C6 120.629 C4 C5 C9 130.532
C5 C6 C7 108.151 C5 C9 C8 102.770
C6 C5 C9 108.839 C6 C7 C8 109.500
C7 C8 C9 110.740
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 119.562 C1 C4 H13 120.230
C2 C1 H10 119.650 C2 C3 H12 120.487
C3 C2 H11 119.629 C4 C1 H10 119.654
C5 C4 H13 121.071 C5 C9 H16 112.067
C5 C9 H17 112.067 C6 C3 H12 120.967
C6 C7 H14 124.440 C7 C8 H15 125.970
C8 C7 H14 126.060 C8 C9 H16 111.803
C8 C9 H17 111.803 C9 C8 H15 123.291
H16 C9 H17 106.465

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