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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

G2
This model chemistry uses a geometry from MP2=FULL/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2809 -0.0163 0.0000   2.1770 -0.6807 0.0000
C2 -1.8520 -1.3483 0.0000   2.1751 0.7186 0.0000
C3 -0.4921 -1.6610 0.0000   0.9756 1.4315 0.0000
C4 -1.3554 1.0315 0.0000   0.9759 -1.3960 0.0000
C5 0.0000 0.7248 0.0000   -0.2212 -0.6902 0.0000
C6 0.4326 -0.6159 0.0000   -0.2239 0.7186 0.0000
C7 1.8944 -0.6231 0.0000   -1.6137 1.1716 0.0000
C8 2.3518 0.6480 0.0000   -2.4374 0.1009 0.0000
C9 1.2069 1.6246 0.0000   -1.6453 -1.1786 0.0000
H10 -3.3454 0.2051 0.0000   3.1231 -1.2165 0.0000
H11 -2.5884 -2.1483 0.0000   3.1206 1.2556 0.0000
H12 -0.1640 -2.6986 0.0000   0.9799 2.5197 0.0000
H13 -1.6969 2.0652 0.0000   0.9855 -2.4846 0.0000
H14 2.5053 -1.5209 0.0000   -1.9215 2.2131 0.0000
H15 3.3945 0.9491 0.0000   -3.5222 0.1324 0.0000
H16 1.2314 2.2814 0.8802   -1.8690 -1.7967 0.8802
H17 1.2314 2.2814 -0.8802   -1.8690 -1.7967 -0.8802
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.3993 2.4299 1.3980 2.3982 2.7789 4.2191 4.6801 3.8545 1.0873 2.1541 3.4169 2.1619 5.0171 5.7569 4.2884 4.2884
C2 1.3993 1.3953 2.4310 2.7798 2.3990 3.8159 4.6537 4.2655 2.1548 1.0873 2.1616 3.4170 4.3607 5.7274 4.8432 4.8432
C3 2.4299 1.3953 2.8275 2.4360 1.3954 2.6024 3.6632 3.6989 3.4093 2.1522 1.0882 3.9161 3.0007 4.6817 4.3918 4.3918
C4 1.3980 2.4310 2.8275 1.3897 2.4312 3.6467 3.7270 2.6301 2.1547 3.4104 3.9157 1.0886 4.6282 4.7506 3.0048 3.0048
C5 2.3982 2.7798 2.4360 1.3897 1.4087 2.3249 2.3531 1.5055 3.3855 3.8670 3.4272 2.1624 3.3645 3.4019 2.1712 2.1712
C6 2.7789 2.3990 1.3954 2.4312 1.4087 1.4618 2.2980 2.3706 3.8661 3.3874 2.1664 3.4239 2.2617 3.3500 3.1317 3.1317
C7 4.2191 3.8159 2.6024 3.6467 2.3249 1.4618 1.3508 2.3504 5.3047 4.7351 2.9231 4.4859 1.0860 2.1731 3.1065 3.1065
C8 4.6801 4.6537 3.6632 3.7270 2.3531 2.2980 1.3508 1.5048 5.7144 5.6767 4.1867 4.2896 2.1743 1.0853 2.1676 2.1676
C9 3.8545 4.2655 3.6989 2.6301 1.5055 2.3706 2.3504 1.5048 4.7685 5.3515 4.5353 2.9371 3.4030 2.2895 1.0985 1.0985
H10 1.0873 2.1548 3.4093 2.1547 3.3855 3.8661 5.3047 5.7144 4.7685 2.4721 4.3072 2.4855 6.1000 6.7808 5.1022 5.1022
H11 2.1541 1.0873 2.1522 3.4104 3.8670 3.3874 4.7351 5.6767 5.3515 2.4721 2.4860 4.3068 5.1322 6.7371 5.9150 5.9150
H12 3.4169 2.1616 1.0882 3.9157 3.4272 2.1664 2.9231 4.1867 4.5353 4.3072 2.4860 5.0043 2.9176 5.0959 5.2462 5.2462
H13 2.1619 3.4170 3.9161 1.0886 2.1624 3.4239 4.4859 4.2896 2.9371 2.4855 4.3068 5.0043 5.5244 5.2123 3.0653 3.0653
H14 5.0171 4.3607 3.0007 4.6282 3.3645 2.2617 1.0860 2.1743 3.4030 6.1000 5.1322 2.9176 5.5244 2.6252 4.1056 4.1056
H15 5.7569 5.7274 4.6817 4.7506 3.4019 3.3500 2.1731 1.0853 2.2895 6.7808 6.7371 5.0959 5.2123 2.6252 2.6887 2.6887
H16 4.2884 4.8432 4.3918 3.0048 2.1712 3.1317 3.1065 2.1676 1.0985 5.1022 5.9150 5.2462 3.0653 4.1056 2.6887 1.7604
H17 4.2884 4.8432 4.3918 3.0048 2.1712 3.1317 3.1065 2.1676 1.0985 5.1022 5.9150 5.2462 3.0653 4.1056 2.6887 1.7604
Maximum atom distance is 6.7808Å 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 120.719 C1 C4 C5 118.864
C2 C1 C4 120.574 C2 C3 C6 118.654
C3 C6 C5 120.628 C3 C6 C7 131.243
C4 C5 C6 120.561 C4 C5 C9 130.661
C5 C6 C7 108.128 C5 C9 C8 102.365
C6 C5 C9 108.777 C6 C7 C8 109.658
C7 C8 C9 111.072
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 119.566 C1 C4 H13 120.169
C2 C1 H10 119.671 C2 C3 H12 120.440
C3 C2 H11 119.715 C4 C1 H10 119.755
C5 C4 H13 120.967 C5 C9 H16 112.203
C5 C9 H17 112.203 C6 C3 H12 120.905
C6 C7 H14 124.389 C7 C8 H15 125.761
C8 C7 H14 125.953 C8 C9 H16 111.808
C8 C9 H17 111.808 C9 C8 H15 123.167
H16 C9 H17 106.581

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