return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

HF/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2758 -0.0040 0.0000   2.1761 -0.6665 0.0000
C2 -1.8588 -1.3289 0.0000   2.1677 0.7225 0.0000
C3 -0.5045 -1.6461 0.0000   0.9669 1.4245 0.0000
C4 -1.3446 1.0324 0.0000   0.9809 -1.3826 0.0000
C5 0.0000 0.7205 0.0000   -0.2122 -0.6886 0.0000
C6 0.4202 -0.6154 0.0000   -0.2203 0.7118 0.0000
C7 1.8927 -0.6316 0.0000   -1.6227 1.1610 0.0000
C8 2.3547 0.6195 0.0000   -2.4327 0.1014 0.0000
C9 1.2176 1.6190 0.0000   -1.6404 -1.1886 0.0000
H10 -3.3248 0.2232 0.0000   3.1116 -1.1925 0.0000
H11 -2.5895 -2.1151 0.0000   3.0976 1.2586 0.0000
H12 -0.1874 -2.6720 0.0000   0.9660 2.4983 0.0000
H13 -1.6755 2.0543 0.0000   0.9962 -2.4567 0.0000
H14 2.4853 -1.5238 0.0000   -1.9263 2.1882 0.0000
H15 3.3851 0.9111 0.0000   -3.5033 0.1263 0.0000
H16 1.2492 2.2646 0.8738   -1.8607 -1.7963 0.8738
H17 1.2492 2.2646 -0.8738   -1.8607 -1.7963 -0.8738
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.3890 2.4154 1.3933 2.3884 2.7644 4.2155 4.6723 3.8520 1.0733 2.1343 3.3882 2.1441 4.9978 5.7344 4.2820 4.2820
C2 1.3890 1.3910 2.4166 2.7668 2.3880 3.8157 4.6422 4.2608 2.1350 1.0734 2.1442 3.3882 4.3485 5.7023 4.8308 4.8308
C3 2.4154 1.3910 2.8071 2.4198 1.3846 2.6030 3.6480 3.6914 3.3835 2.1372 1.0738 3.8813 2.9923 4.6549 4.3740 4.3740
C4 1.3933 2.4166 2.8071 1.3803 2.4144 3.6398 3.7222 2.6285 2.1392 3.3847 3.8809 1.0742 4.6046 4.7313 3.0016 3.0016
C5 2.3884 2.7668 2.4198 1.3803 1.4004 2.3260 2.3568 1.5132 3.3618 3.8401 3.3977 2.1416 3.3487 3.3905 2.1698 2.1698
C6 2.7644 2.3880 1.3846 2.4144 1.4004 1.4726 2.2951 2.3724 3.8377 3.3627 2.1444 3.3940 2.2561 3.3348 3.1217 3.1217
C7 4.2155 3.8157 2.6030 3.6398 2.3260 1.4726 1.3337 2.3496 5.2870 4.7213 2.9137 4.4661 1.0711 2.1464 3.0928 3.0928
C8 4.6723 4.6422 3.6480 3.7222 2.3568 2.2951 1.3337 1.5139 5.6933 5.6501 4.1588 4.2780 2.1473 1.0709 2.1661 2.1661
C9 3.8520 4.2608 3.6914 2.6285 1.5132 2.3724 2.3496 1.5139 4.7520 5.3327 4.5151 2.9257 3.3888 2.2802 1.0869 1.0869
H10 1.0733 2.1350 3.3835 2.1392 3.3618 3.8377 5.2870 5.6933 4.7520 2.4511 4.2691 2.4644 6.0671 6.7451 5.0845 5.0845
H11 2.1343 1.0734 2.1372 3.3847 3.8401 3.3627 4.7213 5.6501 5.3327 2.4511 2.4659 4.2685 5.1092 6.6974 5.8891 5.8891
H12 3.3882 2.1442 1.0738 3.8809 3.3977 2.1444 2.9137 4.1588 4.5151 4.2691 2.4659 4.9550 2.9089 5.0597 5.2151 5.2151
H13 2.1441 3.3882 3.8813 1.0742 2.1416 3.3940 4.4661 4.2780 2.9257 2.4644 4.2685 4.9550 5.4878 5.1882 3.0597 3.0597
H14 4.9978 4.3485 2.9923 4.6046 3.3487 2.2561 1.0711 2.1473 3.3888 6.0671 5.1092 2.9089 5.4878 2.5958 4.0796 4.0796
H15 5.7344 5.7023 4.6549 4.7313 3.3905 3.3348 2.1464 1.0709 2.2802 6.7451 6.6974 5.0597 5.1882 2.5958 2.6754 2.6754
H16 4.2820 4.8308 4.3740 3.0016 2.1698 3.1217 3.0928 2.1661 1.0869 5.0845 5.8891 5.2151 3.0597 4.0796 2.6754 1.7476
H17 4.2820 4.8308 4.3740 3.0016 2.1698 3.1217 3.0928 2.1661 1.0869 5.0845 5.8891 5.2151 3.0597 4.0796 2.6754 1.7476
Maximum atom distance is 6.7451Å 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 120.652 C1 C4 C5 118.886
C2 C1 C4 120.586 C2 C3 C6 118.715
C3 C6 C5 120.646 C3 C6 C7 131.266
C4 C5 C6 120.515 C4 C5 C9 130.521
C5 C6 C7 108.088 C5 C9 C8 102.262
C6 C5 C9 108.964 C6 C7 C8 109.638
C7 C8 C9 111.047
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 119.623 C1 C4 H13 120.114
C2 C1 H10 119.690 C2 C3 H12 120.357
C3 C2 H11 119.725 C4 C1 H10 119.724
C5 C4 H13 121.000 C5 C9 H16 112.090
C5 C9 H17 112.090 C6 C3 H12 120.928
C6 C7 H14 124.225 C7 C8 H15 126.066
C8 C7 H14 126.137 C8 C9 H16 111.737
C8 C9 H17 111.737 C9 C8 H15 122.887
H16 C9 H17 107.015

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