return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

wB97X-D/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2804 -0.0114 0.0000   2.1737 -0.6893 0.0000
C2 -1.8555 -1.3414 0.0000   2.1778 0.7069 0.0000
C3 -0.4971 -1.6555 0.0000   0.9813 1.4229 0.0000
C4 -1.3519 1.0323 0.0000   0.9697 -1.3975 0.0000
C5 0.0000 0.7236 0.0000   -0.2221 -0.6886 0.0000
C6 0.4289 -0.6151 0.0000   -0.2194 0.7171 0.0000
C7 1.8951 -0.6255 0.0000   -1.6116 1.1771 0.0000
C8 2.3538 0.6375 0.0000   -2.4358 0.1159 0.0000
C9 1.2109 1.6204 0.0000   -1.6499 -1.1704 0.0000
H10 -3.3426 0.2121 0.0000   3.1161 -1.2281 0.0000
H11 -2.5926 -2.1384 0.0000   3.1239 1.2392 0.0000
H12 -0.1706 -2.6913 0.0000   0.9886 2.5089 0.0000
H13 -1.6891 2.0651 0.0000   0.9735 -2.4839 0.0000
H14 2.5023 -1.5234 0.0000   -1.9137 2.2181 0.0000
H15 3.3955 0.9350 0.0000   -3.5185 0.1526 0.0000
H16 1.2372 2.2756 0.8803   -1.8761 -1.7858 0.8803
H17 1.2372 2.2756 -0.8803   -1.8761 -1.7858 -0.8803
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.3962 2.4256 1.3969 2.3959 2.7757 4.2204 4.6793 3.8538 1.0855 2.1498 3.4107 2.1590 5.0160 5.7542 4.2870 4.2870
C2 1.3962 1.3943 2.4265 2.7762 2.3971 3.8184 4.6513 4.2632 2.1506 1.0855 2.1590 3.4106 4.3616 5.7232 4.8397 4.8397
C3 2.4256 1.3943 2.8204 2.4304 1.3928 2.6045 3.6586 3.6944 3.4037 2.1504 1.0860 3.9069 3.0022 4.6757 4.3859 4.3859
C4 1.3969 2.4265 2.8204 1.3867 2.4259 3.6457 3.7266 2.6294 2.1531 3.4048 3.9065 1.0865 4.6245 4.7484 3.0040 3.0040
C5 2.3959 2.7762 2.4304 1.3867 1.4057 2.3262 2.3553 1.5068 3.3816 3.8616 3.4191 2.1570 3.3631 3.4020 2.1712 2.1712
C6 2.7757 2.3971 1.3928 2.4259 1.4057 1.4662 2.2966 2.3683 3.8612 3.3838 2.1610 3.4160 2.2636 3.3471 3.1279 3.1279
C7 4.2204 3.8184 2.6045 3.6457 2.3262 1.4662 1.3437 2.3478 5.3043 4.7358 2.9214 4.4817 1.0839 2.1647 3.1022 3.1022
C8 4.6793 4.6513 3.6586 3.7266 2.3553 2.2966 1.3437 1.5074 5.7123 5.6720 4.1777 4.2875 2.1660 1.0833 2.1691 2.1691
C9 3.8538 4.2632 3.6944 2.6294 1.5068 2.3683 2.3478 1.5074 4.7663 5.3474 4.5276 2.9339 3.3987 2.2896 1.0977 1.0977
H10 1.0855 2.1506 3.4037 2.1531 3.3816 3.8612 5.3043 5.7123 4.7663 2.4673 4.3002 2.4835 6.0971 6.7768 5.0998 5.0998
H11 2.1498 1.0855 2.1504 3.4048 3.8616 3.3838 4.7358 5.6720 5.3474 2.4673 2.4843 4.2995 5.1318 6.7307 5.9097 5.9097
H12 3.4107 2.1590 1.0860 3.9065 3.4191 2.1610 2.9214 4.1777 4.5276 4.3002 2.4843 4.9929 2.9169 5.0859 5.2370 5.2370
H13 2.1590 3.4106 3.9069 1.0865 2.1570 3.4160 4.4817 4.2875 2.9339 2.4835 4.2995 4.9929 5.5177 5.2087 3.0631 3.0631
H14 5.0160 4.3616 3.0022 4.6245 3.3631 2.2636 1.0839 2.1660 3.3987 6.0971 5.1318 2.9169 5.5177 2.6156 4.0997 4.0997
H15 5.7542 5.7232 4.6757 4.7484 3.4020 3.3471 2.1647 1.0833 2.2896 6.7768 6.7307 5.0859 5.2087 2.6156 2.6889 2.6889
H16 4.2870 4.8397 4.3859 3.0040 2.1712 3.1279 3.1022 2.1691 1.0977 5.0998 5.9097 5.2370 3.0631 4.0997 2.6889 1.7606
H17 4.2870 4.8397 4.3859 3.0040 2.1712 3.1279 3.1022 2.1691 1.0977 5.0998 5.9097 5.2370 3.0631 4.0997 2.6889 1.7606
Maximum atom distance is 6.7768Å 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 120.732 C1 C4 C5 118.794
C2 C1 C4 120.629 C2 C3 C6 118.651
C3 C6 C5 120.565 C3 C6 C7 131.263
C4 C5 C6 120.629 C4 C5 C9 130.611
C5 C6 C7 108.171 C5 C9 C8 102.780
C6 C5 C9 108.759 C6 C7 C8 109.553
C7 C8 C9 110.736
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 119.526 C1 C4 H13 120.261
C2 C1 H10 119.593 C2 C3 H12 120.514
C3 C2 H11 119.743 C4 C1 H10 119.778
C5 C4 H13 120.945 C5 C9 H16 111.993
C5 C9 H17 111.993 C6 C3 H12 120.836
C6 C7 H14 124.472 C7 C8 H15 125.894
C8 C7 H14 125.975 C8 C9 H16 111.779
C8 C9 H17 111.779 C9 C8 H15 123.370
H16 C9 H17 106.638

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