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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 -2.2820 -0.0140 0.0000   2.1783 -0.6802 0.0000
C2 -1.8561 -1.3442 0.0000   2.1768 0.7165 0.0000
C3 -0.4962 -1.6584 0.0000   0.9768 1.4292 0.0000
C4 -1.3529 1.0318 0.0000   0.9753 -1.3941 0.0000
C5 0.0000 0.7255 0.0000   -0.2205 -0.6911 0.0000
C6 0.4313 -0.6171 0.0000   -0.2234 0.7190 0.0000
C7 1.8944 -0.6243 0.0000   -1.6150 1.1705 0.0000
C8 2.3540 0.6414 0.0000   -2.4376 0.1044 0.0000
C9 1.2115 1.6225 0.0000   -1.6473 -1.1775 0.0000
H10 -3.3456 0.2107 0.0000   3.1233 -1.2176 0.0000
H11 -2.5929 -2.1438 0.0000   3.1218 1.2543 0.0000
H12 -0.1699 -2.6959 0.0000   0.9812 2.5167 0.0000
H13 -1.6926 2.0655 0.0000   0.9847 -2.4822 0.0000
H14 2.5015 -1.5243 0.0000   -1.9199 2.2125 0.0000
H15 3.3964 0.9423 0.0000   -3.5221 0.1346 0.0000
H16 1.2395 2.2836 0.8788   -1.8749 -1.7988 0.8788
H17 1.2395 2.2836 -0.8788   -1.8749 -1.7988 -0.8788
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.3967 2.4276 1.3989 2.3988 2.7796 4.2207 4.6821 3.8579 1.0871 2.1523 3.4137 2.1614 5.0163 5.7584 4.2956 4.2956
C2 1.3967 1.3957 2.4287 2.7800 2.4002 3.8189 4.6548 4.2675 2.1533 1.0873 2.1611 3.4136 4.3613 5.7286 4.8493 4.8493
C3 2.4276 1.3957 2.8233 2.4350 1.3946 2.6047 3.6624 3.6988 3.4078 2.1521 1.0876 3.9114 3.0008 4.6815 4.3960 4.3960
C4 1.3989 2.4287 2.8233 1.3871 2.4295 3.6452 3.7274 2.6316 2.1553 3.4090 3.9109 1.0881 4.6250 4.7502 3.0100 3.0100
C5 2.3988 2.7800 2.4350 1.3871 1.4101 2.3260 2.3555 1.5075 3.3850 3.8672 3.4256 2.1588 3.3644 3.4033 2.1763 2.1763
C6 2.7796 2.4002 1.3946 2.4295 1.4101 1.4631 2.2979 2.3716 3.8666 3.3877 2.1640 3.4216 2.2603 3.3501 3.1368 3.1368
C7 4.2207 3.8189 2.6047 3.6452 2.3260 1.4631 1.3465 2.3482 5.3061 4.7376 2.9246 4.4834 1.0857 2.1703 3.1075 3.1075
C8 4.6821 4.6548 3.6624 3.7274 2.3555 2.2979 1.3465 1.5059 5.7159 5.6770 4.1842 4.2898 2.1707 1.0850 2.1705 2.1705
C9 3.8579 4.2675 3.6988 2.6316 1.5075 2.3716 2.3482 1.5059 4.7708 5.3533 4.5340 2.9377 3.4009 2.2883 1.1001 1.1001
H10 1.0871 2.1533 3.4078 2.1553 3.3850 3.8666 5.3061 5.7159 4.7708 2.4719 4.3051 2.4845 6.0992 6.7816 5.1081 5.1081
H11 2.1523 1.0873 2.1521 3.4090 3.8672 3.3877 4.7376 5.6770 5.3533 2.4719 2.4851 4.3045 5.1319 6.7376 5.9212 5.9212
H12 3.4137 2.1611 1.0876 3.9109 3.4256 2.1640 2.9246 4.1842 4.5340 4.3051 2.4851 4.9989 2.9171 5.0946 5.2492 5.2492
H13 2.1614 3.4136 3.9114 1.0881 2.1588 3.4216 4.4834 4.2898 2.9377 2.4845 4.3045 4.9989 5.5206 5.2115 3.0687 3.0687
H14 5.0163 4.3613 3.0008 4.6250 3.3644 2.2603 1.0857 2.1707 3.4009 6.0992 5.1319 2.9171 5.5206 2.6239 4.1067 4.1067
H15 5.7584 5.7286 4.6815 4.7502 3.4033 3.3501 2.1703 1.0850 2.2883 6.7816 6.7376 5.0946 5.2115 2.6239 2.6877 2.6877
H16 4.2956 4.8493 4.3960 3.0100 2.1763 3.1368 3.1075 2.1705 1.1001 5.1081 5.9212 5.2492 3.0687 4.1067 2.6877 1.7577
H17 4.2956 4.8493 4.3960 3.0100 2.1763 3.1368 3.1075 2.1705 1.1001 5.1081 5.9212 5.2492 3.0687 4.1067 2.6877 1.7577
Maximum atom distance is 6.7816Å 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 120.766 C1 C4 C5 118.862
C2 C1 C4 120.626 C2 C3 C6 118.682
C3 C6 C5 120.496 C3 C6 C7 131.413
C4 C5 C6 120.568 C4 C5 C9 130.727
C5 C6 C7 108.091 C5 C9 C8 102.830
C6 C5 C9 108.705 C6 C7 C8 109.677
C7 C8 C9 110.697
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 119.584 C1 C4 H13 120.192
C2 C1 H10 119.686 C2 C3 H12 120.471
C3 C2 H11 119.650 C4 C1 H10 119.688
C5 C4 H13 120.947 C5 C9 H16 112.210
C5 C9 H17 112.210 C6 C3 H12 120.847
C6 C7 H14 124.283 C7 C8 H15 126.055
C8 C7 H14 126.040 C8 C9 H16 111.855
C8 C9 H17 111.855 C9 C8 H15 123.248
H16 C9 H17 106.047

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