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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(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2776 -0.0122 0.0000   2.1705 -0.6903 0.0000
C2 -1.8537 -1.3399 0.0000   2.1764 0.7035 0.0000
C3 -0.4969 -1.6550 0.0000   0.9827 1.4213 0.0000
C4 -1.3495 1.0308 0.0000   0.9662 -1.3965 0.0000
C5 0.0000 0.7240 0.0000   -0.2231 -0.6888 0.0000
C6 0.4296 -0.6167 0.0000   -0.2187 0.7191 0.0000
C7 1.8909 -0.6248 0.0000   -1.6063 1.1770 0.0000
C8 2.3509 0.6377 0.0000   -2.4330 0.1177 0.0000
C9 1.2105 1.6190 0.0000   -1.6504 -1.1672 0.0000
H10 -3.3397 0.2131 0.0000   3.1115 -1.2318 0.0000
H11 -2.5907 -2.1375 0.0000   3.1233 1.2352 0.0000
H12 -0.1716 -2.6913 0.0000   0.9925 2.5074 0.0000
H13 -1.6879 2.0635 0.0000   0.9699 -2.4832 0.0000
H14 2.4954 -1.5246 0.0000   -1.9042 2.2194 0.0000
H15 3.3917 0.9382 0.0000   -3.5158 0.1526 0.0000
H16 1.2390 2.2806 0.8770   -1.8814 -1.7878 0.8770
H17 1.2390 2.2806 -0.8770   -1.8814 -1.7878 -0.8770
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.3938 2.4227 1.3961 2.3936 2.7739 4.2132 4.6739 3.8506 1.0857 2.1483 3.4078 2.1578 5.0069 5.7484 4.2886 4.2886
C2 1.3938 1.3929 2.4238 2.7742 2.3952 3.8123 4.6465 4.2596 2.1494 1.0859 2.1577 3.4075 4.3531 5.7188 4.8417 4.8417
C3 2.4227 1.3929 2.8179 2.4303 1.3915 2.6005 3.6560 3.6924 3.4016 2.1487 1.0862 3.9045 2.9952 4.6739 4.3898 4.3898
C4 1.3961 2.4238 2.8179 1.3840 2.4248 3.6389 3.7212 2.6267 2.1516 3.4028 3.9040 1.0867 4.6167 4.7422 3.0052 3.0052
C5 2.3936 2.7742 2.4303 1.3840 1.4079 2.3226 2.3525 1.5054 3.3786 3.8600 3.4196 2.1548 3.3591 3.3985 2.1742 2.1742
C6 2.7739 2.3952 1.3915 2.4248 1.4079 1.4613 2.2945 2.3681 3.8596 3.3816 2.1599 3.4158 2.2565 3.3454 3.1334 3.1334
C7 4.2132 3.8123 2.6005 3.6389 2.3226 1.4613 1.3437 2.3446 5.2972 4.7300 2.9196 4.4760 1.0840 2.1669 3.1041 3.1041
C8 4.6739 4.6465 3.6560 3.7212 2.3525 2.2945 1.3437 1.5045 5.7064 5.6676 4.1767 4.2830 2.1671 1.0833 2.1690 2.1690
C9 3.8506 4.2596 3.6924 2.6267 1.5054 2.3681 2.3446 1.5045 4.7624 5.3442 4.5264 2.9322 3.3960 2.2850 1.0989 1.0989
H10 1.0857 2.1494 3.4016 2.1516 3.3786 3.8596 5.2972 5.7064 4.7624 2.4670 4.2979 2.4805 6.0884 6.7704 5.0998 5.0998
H11 2.1483 1.0859 2.1487 3.4028 3.8600 3.3816 4.7300 5.6676 5.3442 2.4670 2.4817 4.2969 5.1229 6.7268 5.9123 5.9123
H12 3.4078 2.1577 1.0862 3.9040 3.4196 2.1599 2.9196 4.1767 4.5264 4.2979 2.4817 4.9907 2.9110 5.0862 5.2419 5.2419
H13 2.1578 3.4075 3.9045 1.0867 2.1548 3.4158 4.4760 4.2830 2.9322 2.4805 4.2969 4.9907 5.5113 5.2027 3.0631 3.0631
H14 5.0069 4.3531 2.9952 4.6167 3.3591 2.2565 1.0840 2.1671 3.3960 6.0884 5.1229 2.9110 5.5113 2.6208 4.1021 4.1021
H15 5.7484 5.7188 4.6739 4.7422 3.3985 3.3454 2.1669 1.0833 2.2850 6.7704 6.7268 5.0862 5.2027 2.6208 2.6843 2.6843
H16 4.2886 4.8417 4.3898 3.0052 2.1742 3.1334 3.1041 2.1690 1.0989 5.0998 5.9123 5.2419 3.0631 4.1021 2.6843 1.7540
H17 4.2886 4.8417 4.3898 3.0052 2.1742 3.1334 3.1041 2.1690 1.0989 5.0998 5.9123 5.2419 3.0631 4.1021 2.6843 1.7540
Maximum atom distance is 6.7704Å 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 120.775 C1 C4 C5 118.854
C2 C1 C4 120.633 C2 C3 C6 118.675
C3 C6 C5 120.486 C3 C6 C7 131.430
C4 C5 C6 120.577 C4 C5 C9 130.714
C5 C6 C7 108.084 C5 C9 C8 102.813
C6 C5 C9 108.709 C6 C7 C8 109.705
C7 C8 C9 110.689
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 119.558 C1 C4 H13 120.197
C2 C1 H10 119.677 C2 C3 H12 120.499
C3 C2 H11 119.667 C4 C1 H10 119.690
C5 C4 H13 120.949 C5 C9 H16 112.258
C5 C9 H17 112.258 C6 C3 H12 120.826
C6 C7 H14 124.213 C7 C8 H15 126.124
C8 C7 H14 126.083 C8 C9 H16 111.902
C8 C9 H17 111.902 C9 C8 H15 123.187
H16 C9 H17 105.886

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