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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

mPW1PW91/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2751 -0.0137 0.0000   2.1684 -0.6885 0.0000
C2 -1.8507 -1.3398 0.0000   2.1737 0.7038 0.0000
C3 -0.4953 -1.6531 0.0000   0.9809 1.4198 0.0000
C4 -1.3488 1.0284 0.0000   0.9659 -1.3942 0.0000
C5 0.0000 0.7229 0.0000   -0.2229 -0.6877 0.0000
C6 0.4295 -0.6150 0.0000   -0.2190 0.7175 0.0000
C7 1.8900 -0.6220 0.0000   -1.6061 1.1745 0.0000
C8 2.3472 0.6392 0.0000   -2.4299 0.1157 0.0000
C9 1.2075 1.6173 0.0000   -1.6474 -1.1661 0.0000
H10 -3.3362 0.2101 0.0000   3.1088 -1.2285 0.0000
H11 -2.5863 -2.1368 0.0000   3.1192 1.2352 0.0000
H12 -0.1704 -2.6883 0.0000   0.9910 2.5048 0.0000
H13 -1.6878 2.0596 0.0000   0.9705 -2.4797 0.0000
H14 2.4979 -1.5185 0.0000   -1.9079 2.2147 0.0000
H15 3.3875 0.9382 0.0000   -3.5117 0.1521 0.0000
H16 1.2347 2.2754 0.8767   -1.8762 -1.7838 0.8767
H17 1.2347 2.2754 -0.8767   -1.8762 -1.7838 -0.8767
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.3923 2.4197 1.3943 2.3913 2.7706 4.2092 4.6681 3.8456 1.0845 2.1458 3.4034 2.1549 5.0045 5.7420 4.2810 4.2810
C2 1.3923 1.3912 2.4208 2.7712 2.3927 3.8089 4.6410 4.2541 2.1467 1.0846 2.1546 3.4033 4.3523 5.7121 4.8330 4.8330
C3 2.4197 1.3912 2.8141 2.4271 1.3903 2.5986 3.6516 3.6872 3.3973 2.1462 1.0850 3.8995 2.9962 4.6681 4.3812 4.3812
C4 1.3943 2.4208 2.8141 1.3829 2.4214 3.6350 3.7164 2.6233 2.1493 3.3985 3.8990 1.0855 4.6134 4.7371 2.9997 2.9997
C5 2.3913 2.7712 2.4271 1.3829 1.4051 2.3196 2.3487 1.5027 3.3754 3.8558 3.4154 2.1530 3.3560 3.3943 2.1687 2.1687
C6 2.7706 2.3927 1.3903 2.4214 1.4051 1.4604 2.2914 2.3640 3.8550 3.3780 2.1583 3.4113 2.2570 3.3409 3.1259 3.1259
C7 4.2092 3.8089 2.5986 3.6350 2.3196 1.4604 1.3415 2.3410 5.2919 4.7256 2.9180 4.4712 1.0832 2.1626 3.0972 3.0972
C8 4.6681 4.6410 3.6516 3.7164 2.3487 2.2914 1.3415 1.5018 5.6995 5.6609 4.1725 4.2777 2.1629 1.0824 2.1641 2.1641
C9 3.8456 4.2541 3.6872 2.6233 1.5027 2.3640 2.3410 1.5018 4.7566 5.3373 4.5207 2.9290 3.3909 2.2833 1.0965 1.0965
H10 1.0845 2.1467 3.3973 2.1493 3.3754 3.8550 5.2919 5.6995 4.7566 2.4637 4.2922 2.4775 6.0847 6.7630 5.0919 5.0919
H11 2.1458 1.0846 2.1462 3.3985 3.8558 3.3780 4.7256 5.6609 5.3373 2.4637 2.4781 4.2915 5.1216 6.7188 5.9022 5.9022
H12 3.4034 2.1546 1.0850 3.8990 3.4154 2.1583 2.9180 4.1725 4.5207 4.2922 2.4781 4.9845 2.9134 5.0803 5.2327 5.2327
H13 2.1549 3.4033 3.8995 1.0855 2.1530 3.4113 4.4712 4.2777 2.9290 2.4775 4.2915 4.9845 5.5066 5.1978 3.0588 3.0588
H14 5.0045 4.3523 2.9962 4.6134 3.3560 2.2570 1.0832 2.1629 3.3909 6.0847 5.1216 2.9134 5.5066 2.6128 4.0936 4.0936
H15 5.7420 5.7121 4.6681 4.7371 3.3943 3.3409 2.1626 1.0824 2.2833 6.7630 6.7188 5.0803 5.1978 2.6128 2.6816 2.6816
H16 4.2810 4.8330 4.3812 2.9997 2.1687 3.1259 3.0972 2.1641 1.0965 5.0919 5.9022 5.2327 3.0588 4.0936 2.6816 1.7534
H17 4.2810 4.8330 4.3812 2.9997 2.1687 3.1259 3.0972 2.1641 1.0965 5.0919 5.9022 5.2327 3.0588 4.0936 2.6816 1.7534
Maximum atom distance is 6.7630Å 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 120.761 C1 C4 C5 118.869
C2 C1 C4 120.624 C2 C3 C6 118.680
C3 C6 C5 120.503 C3 C6 C7 131.423
C4 C5 C6 120.563 C4 C5 C9 130.710
C5 C6 C7 108.074 C5 C9 C8 102.835
C6 C5 C9 108.728 C6 C7 C8 109.653
C7 C8 C9 110.711
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 119.553 C1 C4 H13 120.166
C2 C1 H10 119.652 C2 C3 H12 120.445
C3 C2 H11 119.686 C4 C1 H10 119.725
C5 C4 H13 120.965 C5 C9 H16 112.157
C5 C9 H17 112.157 C6 C3 H12 120.874
C6 C7 H14 124.415 C7 C8 H15 125.961
C8 C7 H14 125.932 C8 C9 H16 111.843
C8 C9 H17 111.843 C9 C8 H15 123.328
H16 C9 H17 106.162

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