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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

B3LYP/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2924 -0.0089 0.0000   2.1896 -0.6791 0.0000
C2 -1.8678 -1.3454 0.0000   2.1853 0.7232 0.0000
C3 -0.5025 -1.6634 0.0000   0.9783 1.4361 0.0000
C4 -1.3568 1.0395 0.0000   0.9825 -1.3986 0.0000
C5 0.0000 0.7298 0.0000   -0.2189 -0.6962 0.0000
C6 0.4308 -0.6217 0.0000   -0.2245 0.7223 0.0000
C7 1.9012 -0.6338 0.0000   -1.6235 1.1749 0.0000
C8 2.3687 0.6357 0.0000   -2.4503 0.1040 0.0000
C9 1.2217 1.6302 0.0000   -1.6544 -1.1887 0.0000
H10 -3.3541 0.2177 0.0000   3.1344 -1.2136 0.0000
H11 -2.6053 -2.1421 0.0000   3.1279 1.2620 0.0000
H12 -0.1796 -2.7002 0.0000   0.9812 2.5220 0.0000
H13 -1.6945 2.0721 0.0000   0.9950 -2.4850 0.0000
H14 2.5021 -1.5352 0.0000   -1.9265 2.2150 0.0000
H15 3.4096 0.9340 0.0000   -3.5328 0.1316 0.0000
H16 1.2522 2.2907 0.8794   -1.8816 -1.8096 0.8794
H17 1.2522 2.2907 -0.8794   -1.8816 -1.8096 -0.8794
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.4023 2.4374 1.4052 2.4085 2.7913 4.2399 4.7055 3.8776 1.0855 2.1560 3.4216 2.1652 5.0316 5.7795 4.3158 4.3158
C2 1.4023 1.4018 2.4390 2.7919 2.4098 3.8355 4.6768 4.2894 2.1569 1.0857 2.1646 3.4219 4.3740 5.7486 4.8712 4.8712
C3 2.4374 1.4018 2.8347 2.4454 1.3986 2.6149 3.6783 3.7176 3.4161 2.1566 1.0859 3.9211 3.0074 4.6959 4.4144 4.4144
C4 1.4052 2.4390 2.8347 1.3916 2.4403 3.6625 3.7472 2.6453 2.1598 3.4178 3.9206 1.0864 4.6389 4.7676 3.0242 3.0242
C5 2.4085 2.7919 2.4454 1.3916 1.4185 2.3396 2.3705 1.5177 3.3930 3.8776 3.4347 2.1617 3.3750 3.4157 2.1858 2.1858
C6 2.7913 2.4098 1.3986 2.4403 1.4185 1.4704 2.3101 2.3868 3.8768 3.3955 2.1662 3.4313 2.2638 3.3606 3.1512 3.1512
C7 4.2399 3.8355 2.6149 3.6625 2.3396 1.4704 1.3529 2.3638 5.3238 4.7522 2.9325 4.5001 1.0833 2.1757 3.1220 3.1220
C8 4.7055 4.6768 3.6783 3.7472 2.3705 2.3101 1.3529 1.5180 5.7380 5.6971 4.1979 4.3096 2.1750 1.0829 2.1814 2.1814
C9 3.8776 4.2894 3.7176 2.6453 1.5177 2.3868 2.3638 1.5180 4.7889 5.3737 4.5515 2.9496 3.4145 2.2960 1.1003 1.1003
H10 1.0855 2.1569 3.4161 2.1598 3.3930 3.8768 5.3238 5.7380 4.7889 2.4757 4.3117 2.4886 6.1129 6.8015 5.1273 5.1273
H11 2.1560 1.0857 2.1566 3.4178 3.8776 3.3955 4.7522 5.6971 5.3737 2.4757 2.4891 4.3115 5.1434 6.7559 5.9417 5.9417
H12 3.4216 2.1646 1.0859 3.9206 3.4347 2.1662 2.9325 4.1979 4.5515 4.3117 2.4891 5.0070 2.9238 5.1079 5.2661 5.2661
H13 2.1652 3.4219 3.9211 1.0864 2.1617 3.4313 4.5001 4.3096 2.9496 2.4886 4.3115 5.0070 5.5339 5.2295 3.0830 3.0830
H14 5.0316 4.3740 3.0074 4.6389 3.3750 2.2638 1.0833 2.1750 3.4145 6.1129 5.1434 2.9238 5.5339 2.6307 4.1198 4.1198
H15 5.7795 5.7486 4.6959 4.7676 3.4157 3.3606 2.1757 1.0829 2.2960 6.8015 6.7559 5.1079 5.2295 2.6307 2.6960 2.6960
H16 4.3158 4.8712 4.4144 3.0242 2.1858 3.1512 3.1220 2.1814 1.1003 5.1273 5.9417 5.2661 3.0830 4.1198 2.6960 1.7589
H17 4.3158 4.8712 4.4144 3.0242 2.1858 3.1512 3.1220 2.1814 1.1003 5.1273 5.9417 5.2661 3.0830 4.1198 2.6960 1.7589
Maximum atom distance is 6.8015Å 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 120.740 C1 C4 C5 118.891
C2 C1 C4 120.624 C2 C3 C6 118.748
C3 C6 C5 120.459 C3 C6 C7 131.389
C4 C5 C6 120.537 C4 C5 C9 130.754
C5 C6 C7 108.151 C5 C9 C8 102.685
C6 C5 C9 108.708 C6 C7 C8 109.744
C7 C8 C9 110.711
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 119.581 C1 C4 H13 120.139
C2 C1 H10 119.673 C2 C3 H12 120.412
C3 C2 H11 119.679 C4 C1 H10 119.703
C5 C4 H13 120.970 C5 C9 H16 112.238
C5 C9 H17 112.238 C6 C3 H12 120.839
C6 C7 H14 124.164 C7 C8 H15 126.206
C8 C7 H14 126.092 C8 C9 H16 111.857
C8 C9 H17 111.857 C9 C8 H15 123.084
H16 C9 H17 106.126

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