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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

MP2/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2794 -0.0161 0.0000   2.1721 -0.6912 0.0000
C2 -1.8510 -1.3475 0.0000   2.1775 0.7074 0.0000
C3 -0.4920 -1.6603 0.0000   0.9824 1.4260 0.0000
C4 -1.3543 1.0310 0.0000   0.9680 -1.4000 0.0000
C5 0.0000 0.7248 0.0000   -0.2246 -0.6891 0.0000
C6 0.4321 -0.6160 0.0000   -0.2199 0.7196 0.0000
C7 1.8930 -0.6231 0.0000   -1.6066 1.1791 0.0000
C8 2.3508 0.6470 0.0000   -2.4356 0.1135 0.0000
C9 1.2063 1.6244 0.0000   -1.6504 -1.1705 0.0000
H10 -3.3407 0.2049 0.0000   3.1126 -1.2303 0.0000
H11 -2.5858 -2.1448 0.0000   3.1232 1.2376 0.0000
H12 -0.1637 -2.6942 0.0000   0.9907 2.5108 0.0000
H13 -1.6938 2.0618 0.0000   0.9713 -2.4852 0.0000
H14 2.4997 -1.5196 0.0000   -1.9055 2.2195 0.0000
H15 3.3902 0.9472 0.0000   -3.5168 0.1503 0.0000
H16 1.2304 2.2796 0.8783   -1.8764 -1.7860 0.8783
H17 1.2304 2.2796 -0.8783   -1.8764 -1.7860 -0.8783
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.3985 2.4286 1.3973 2.3968 2.7771 4.2162 4.6774 3.8524 1.0841 2.1506 3.4130 2.1588 5.0099 5.7508 4.2849 4.2849
C2 1.3985 1.3946 2.4298 2.7786 2.3975 3.8134 4.6512 4.2637 2.1515 1.0842 2.1589 3.4129 4.3541 5.7215 4.8397 4.8397
C3 2.4286 1.3946 2.8261 2.4353 1.3945 2.6007 3.6613 3.6977 3.4050 2.1491 1.0848 3.9113 2.9949 4.6766 4.3887 4.3887
C4 1.3973 2.4298 2.8261 1.3885 2.4298 3.6442 3.7249 2.6284 2.1514 3.4062 3.9109 1.0852 4.6215 4.7452 3.0018 3.0018
C5 2.3968 2.7786 2.4353 1.3885 1.4087 2.3238 2.3521 1.5048 3.3809 3.8627 3.4229 2.1579 3.3594 3.3975 2.1686 2.1686
C6 2.7771 2.3975 1.3945 2.4298 1.4087 1.4608 2.2971 2.3704 3.8611 3.3830 2.1620 3.4190 2.2564 3.3457 3.1294 3.1294
C7 4.2162 3.8134 2.6007 3.6442 2.3238 1.4608 1.3501 2.3500 5.2987 4.7302 2.9188 4.4803 1.0825 2.1697 3.1042 3.1042
C8 4.6774 4.6512 3.6613 3.7249 2.3521 2.2971 1.3501 1.5050 5.7086 5.6713 4.1817 4.2849 2.1717 1.0819 2.1661 2.1661
C9 3.8524 4.2637 3.6977 2.6284 1.5048 2.3704 2.3500 1.5050 4.7634 5.3466 4.5307 2.9328 3.3996 2.2865 1.0961 1.0961
H10 1.0841 2.1515 3.4050 2.1514 3.3809 3.8611 5.2987 5.7086 4.7634 2.4680 4.3010 2.4820 6.0896 6.7717 5.0961 5.0961
H11 2.1506 1.0842 2.1491 3.4062 3.8627 3.3830 4.7302 5.6713 5.3466 2.4680 2.4836 4.3001 5.1237 6.7285 5.9084 5.9084
H12 3.4130 2.1589 1.0848 3.9109 3.4229 2.1620 2.9188 4.1817 4.5307 4.3010 2.4836 4.9961 2.9109 5.0882 5.2397 5.2397
H13 2.1588 3.4129 3.9113 1.0852 2.1579 3.4190 4.4803 4.2849 2.9328 2.4820 4.3001 4.9961 5.5146 5.2047 3.0610 3.0610
H14 5.0099 4.3541 2.9949 4.6215 3.3594 2.2564 1.0825 2.1717 3.3996 6.0896 5.1237 2.9109 5.5146 2.6226 4.1008 4.1008
H15 5.7508 5.7215 4.6766 4.7452 3.3975 3.3457 2.1697 1.0819 2.2865 6.7717 6.7285 5.0882 5.2047 2.6226 2.6854 2.6854
H16 4.2849 4.8397 4.3887 3.0018 2.1686 3.1294 3.1042 2.1661 1.0961 5.0961 5.9084 5.2397 3.0610 4.1008 2.6854 1.7567
H17 4.2849 4.8397 4.3887 3.0018 2.1686 3.1294 3.1042 2.1661 1.0961 5.0961 5.9084 5.2397 3.0610 4.1008 2.6854 1.7567
Maximum atom distance is 6.7717Å 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 120.797 C1 C4 C5 118.715
C2 C1 C4 120.707 C2 C3 C6 118.542
C3 C6 C5 120.631 C3 C6 C7 131.227
C4 C5 C6 120.608 C4 C5 C9 130.541
C5 C6 C7 108.142 C5 C9 C8 102.789
C6 C5 C9 108.851 C6 C7 C8 109.545
C7 C8 C9 110.672
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 119.505 C1 C4 H13 120.310
C2 C1 H10 119.601 C2 C3 H12 120.578
C3 C2 H11 119.698 C4 C1 H10 119.693
C5 C4 H13 120.975 C5 C9 H16 112.024
C5 C9 H17 112.024 C6 C3 H12 120.880
C6 C7 H14 124.365 C7 C8 H15 125.932
C8 C7 H14 126.089 C8 C9 H16 111.807
C8 C9 H17 111.807 C9 C8 H15 123.396
H16 C9 H17 106.520

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