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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

HF/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2690 -0.0010 0.0000   2.1612 -0.6909 0.0000
C2 -1.8554 -1.3215 0.0000   2.1700 0.6928 0.0000
C3 -0.5058 -1.6405 0.0000   0.9819 1.4081 0.0000
C4 -1.3391 1.0309 0.0000   0.9609 -1.3901 0.0000
C5 0.0000 0.7177 0.0000   -0.2189 -0.6835 0.0000
C6 0.4161 -0.6134 0.0000   -0.2092 0.7110 0.0000
C7 1.8883 -0.6303 0.0000   -1.6062 1.1761 0.0000
C8 2.3482 0.6120 0.0000   -2.4229 0.1333 0.0000
C9 1.2168 1.6123 0.0000   -1.6505 -1.1645 0.0000
H10 -3.3199 0.2280 0.0000   3.0923 -1.2295 0.0000
H11 -2.5893 -2.1081 0.0000   3.1088 1.2181 0.0000
H12 -0.1890 -2.6689 0.0000   0.9939 2.4842 0.0000
H13 -1.6689 2.0556 0.0000   0.9626 -2.4667 0.0000
H14 2.4820 -1.5254 0.0000   -1.8986 2.2096 0.0000
H15 3.3823 0.9010 0.0000   -3.4959 0.1733 0.0000
H16 1.2511 2.2605 0.8737   -1.8809 -1.7713 0.8737
H17 1.2511 2.2605 -0.8737   -1.8809 -1.7713 -0.8737
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.3837 2.4077 1.3891 2.3801 2.7540 4.2047 4.6577 3.8410 1.0756 2.1312 3.3829 2.1424 4.9896 5.7228 4.2742 4.2742
C2 1.3837 1.3868 2.4084 2.7570 2.3793 3.8070 4.6269 4.2480 2.1321 1.0758 2.1430 3.3823 4.3422 5.6897 4.8213 4.8213
C3 2.4077 1.3868 2.7983 2.4118 1.3801 2.5985 3.6357 3.6808 3.3780 2.1353 1.0761 3.8749 2.9900 4.6450 4.3667 4.3667
C4 1.3891 2.4084 2.7983 1.3752 2.4050 3.6298 3.7110 2.6212 2.1374 3.3788 3.8744 1.0766 4.5973 4.7231 2.9974 2.9974
C5 2.3801 2.7570 2.4118 1.3752 1.3946 2.3201 2.3505 1.5103 3.3558 3.8327 3.3919 2.1390 3.3454 3.3872 2.1700 2.1700
C6 2.7540 2.3793 1.3801 2.4050 1.3946 1.4724 2.2879 2.3654 3.8295 3.3565 2.1428 3.3869 2.2583 3.3304 3.1177 3.1177
C7 4.2047 3.8070 2.5985 3.6298 2.3201 1.4724 1.3246 2.3410 5.2785 4.7152 2.9106 4.4574 1.0741 2.1393 3.0864 3.0864
C8 4.6577 4.6269 3.6357 3.7110 2.3505 2.2879 1.3246 1.5102 5.6811 5.6371 4.1475 4.2686 2.1416 1.0738 2.1644 2.1644
C9 3.8410 4.2480 3.6808 2.6212 1.5103 2.3654 2.3410 1.5102 4.7432 5.3224 4.5062 2.9195 3.3832 2.2794 1.0884 1.0884
H10 1.0756 2.1321 3.3780 2.1374 3.3558 3.8295 5.2785 5.6811 4.7432 2.4476 4.2655 2.4630 6.0611 6.7359 5.0783 5.0783
H11 2.1312 1.0758 2.1353 3.3788 3.8327 3.3565 4.7152 5.6371 5.3224 2.4476 2.4649 4.2642 5.1047 6.6869 5.8819 5.8819
H12 3.3829 2.1430 1.0761 3.8744 3.3919 2.1428 2.9106 4.1475 4.5062 4.2655 2.4649 4.9509 2.9056 5.0496 5.2093 5.2093
H13 2.1424 3.3823 3.8749 1.0766 2.1390 3.3869 4.4574 4.2686 2.9195 2.4630 4.2642 4.9509 5.4822 5.1815 3.0548 3.0548
H14 4.9896 4.3422 2.9900 4.5973 3.3454 2.2583 1.0741 2.1416 3.3832 6.0611 5.1047 2.9056 5.4822 2.5880 4.0757 4.0757
H15 5.7228 5.6897 4.6450 4.7231 3.3872 3.3304 2.1393 1.0738 2.2794 6.7359 6.6869 5.0496 5.1815 2.5880 2.6746 2.6746
H16 4.2742 4.8213 4.3667 2.9974 2.1700 3.1177 3.0864 2.1644 1.0884 5.0783 5.8819 5.2093 3.0548 4.0757 2.6746 1.7473
H17 4.2742 4.8213 4.3667 2.9974 2.1700 3.1177 3.0864 2.1644 1.0884 5.0783 5.8819 5.2093 3.0548 4.0757 2.6746 1.7473
Maximum atom distance is 6.7359Å 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 120.689 C1 C4 C5 118.860
C2 C1 C4 120.586 C2 C3 C6 118.609
C3 C6 C5 120.735 C3 C6 C7 131.248
C4 C5 C6 120.522 C4 C5 C9 130.510
C5 C6 C7 108.017 C5 C9 C8 102.191
C6 C5 C9 108.968 C6 C7 C8 109.654
C7 C8 C9 111.170
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 119.594 C1 C4 H13 120.134
C2 C1 H10 119.684 C2 C3 H12 120.416
C3 C2 H11 119.717 C4 C1 H10 119.730
C5 C4 H13 121.006 C5 C9 H16 112.223
C5 C9 H17 112.223 C6 C3 H12 120.976
C6 C7 H14 124.215 C7 C8 H15 125.928
C8 C7 H14 126.131 C8 C9 H16 111.767
C8 C9 H17 111.767 C9 C8 H15 122.901
H16 C9 H17 106.779

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