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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*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2682 0.0003 0.0000   0.0000 0.0003 -2.2682
C2 -1.8542 -1.3201 0.0000   0.0000 -1.3201 -1.8542
C3 -0.5061 -1.6390 0.0000   0.0000 -1.6390 -0.5061
C4 -1.3393 1.0314 0.0000   0.0000 1.0314 -1.3393
C5 0.0000 0.7184 0.0000   0.0000 0.7184 0.0000
C6 0.4172 -0.6124 0.0000   0.0000 -0.6124 0.4172
C7 1.8860 -0.6309 0.0000   0.0000 -0.6309 1.8860
C8 2.3472 0.6105 0.0000   0.0000 0.6105 2.3472
C9 1.2171 1.6086 0.0000   0.0000 1.6086 1.2171
H10 -3.3173 0.2284 0.0000   0.0000 0.2284 -3.3173
H11 -2.5869 -2.1051 0.0000   0.0000 -2.1051 -2.5869
H12 -0.1897 -2.6656 0.0000   0.0000 -2.6656 -0.1897
H13 -1.6680 2.0545 0.0000   0.0000 2.0545 -1.6680
H14 2.4804 -1.5233 0.0000   0.0000 -1.5233 2.4804
H15 3.3803 0.8947 0.0000   0.0000 0.8947 3.3803
H16 1.2514 2.2577 0.8718   0.8718 2.2577 1.2514
H17 1.2514 2.2577 -0.8718   -0.8718 2.2577 1.2514
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.3838 2.4068 1.3878 2.3791 2.7544 4.2019 4.6556 3.8385 1.0736 2.1294 3.3805 2.1401 4.9871 5.7189 4.2713 4.2713
C2 1.3838 1.3853 2.4072 2.7556 2.3791 3.8032 4.6238 4.2439 2.1304 1.0738 2.1404 3.3798 4.3394 5.6838 4.8173 4.8173
C3 2.4068 1.3853 2.7974 2.4111 1.3808 2.5959 3.6334 3.6765 3.3750 2.1323 1.0742 3.8720 2.9888 4.6394 4.3628 4.3628
C4 1.3878 2.4072 2.7974 1.3754 2.4056 3.6284 3.7104 2.6207 2.1348 3.3754 3.8716 1.0747 4.5953 4.7215 2.9960 2.9960
C5 2.3791 2.7556 2.4111 1.3754 1.3946 2.3190 2.3497 1.5080 3.3533 3.8293 3.3893 2.1372 3.3433 3.3849 2.1670 2.1670
C6 2.7544 2.3791 1.3808 2.4056 1.3946 1.4689 2.2848 2.3607 3.8280 3.3545 2.1411 3.3854 2.2554 3.3244 3.1134 3.1134
C7 4.2019 3.8032 2.5959 3.6284 2.3190 1.4689 1.3243 2.3373 5.2738 4.7095 2.9067 4.4545 1.0723 2.1355 3.0833 3.0833
C8 4.6556 4.6238 3.6334 3.7104 2.3497 2.2848 1.3243 1.5077 5.6774 5.6320 4.1435 4.2670 2.1380 1.0715 2.1619 2.1619
C9 3.8385 4.2439 3.6765 2.6207 1.5080 2.3607 2.3373 1.5077 4.7399 5.3162 4.4998 2.9194 3.3771 2.2779 1.0874 1.0874
H10 1.0736 2.1304 3.3750 2.1348 3.3533 3.8280 5.2738 5.6774 4.7399 2.4451 4.2612 2.4607 6.0566 6.7307 5.0746 5.0746
H11 2.1294 1.0738 2.1323 3.3754 3.8293 3.3545 4.7095 5.6320 5.3162 2.4451 2.4619 4.2599 5.1006 6.6787 5.8759 5.8759
H12 3.3805 2.1404 1.0742 3.8716 3.3893 2.1411 2.9067 4.1435 4.4998 4.2612 2.4619 4.9463 2.9042 5.0419 5.2035 5.2035
H13 2.1401 3.3798 3.8720 1.0747 2.1372 3.3854 4.4545 4.2670 2.9194 2.4607 4.2599 4.9463 5.4782 5.1798 3.0536 3.0536
H14 4.9871 4.3394 2.9888 4.5953 3.3433 2.2554 1.0723 2.1380 3.3771 6.0566 5.1006 2.9042 5.4782 2.5800 4.0702 4.0702
H15 5.7189 5.6838 4.6394 4.7215 3.3849 3.3244 2.1355 1.0715 2.2779 6.7307 6.6787 5.0419 5.1798 2.5800 2.6739 2.6739
H16 4.2713 4.8173 4.3628 2.9960 2.1670 3.1134 3.0833 2.1619 1.0874 5.0746 5.8759 5.2035 3.0536 4.0702 2.6739 1.7435
H17 4.2713 4.8173 4.3628 2.9960 2.1670 3.1134 3.0833 2.1619 1.0874 5.0746 5.8759 5.2035 3.0536 4.0702 2.6739 1.7435
Maximum atom distance is 6.7307Å 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.