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

mPW1PW91/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2781 -0.0140 0.0000   2.1759 -0.6747 0.0000
C2 -1.8528 -1.3421 0.0000   2.1716 0.7198 0.0000
C3 -0.4952 -1.6561 0.0000   0.9723 1.4292 0.0000
C4 -1.3509 1.0303 0.0000   0.9767 -1.3902 0.0000
C5 0.0000 0.7242 0.0000   -0.2187 -0.6903 0.0000
C6 0.4305 -0.6160 0.0000   -0.2243 0.7173 0.0000
C7 1.8921 -0.6230 0.0000   -1.6155 1.1654 0.0000
C8 2.3498 0.6408 0.0000   -2.4336 0.0988 0.0000
C9 1.2090 1.6196 0.0000   -1.6417 -1.1788 0.0000
H10 -3.3396 0.2097 0.0000   3.1203 -1.2086 0.0000
H11 -2.5884 -2.1396 0.0000   3.1137 1.2580 0.0000
H12 -0.1692 -2.6912 0.0000   0.9741 2.5145 0.0000
H13 -1.6897 2.0619 0.0000   0.9880 -2.4760 0.0000
H14 2.4989 -1.5204 0.0000   -1.9230 2.2041 0.0000
H15 3.3900 0.9411 0.0000   -3.5159 0.1267 0.0000
H16 1.2360 2.2784 0.8774   -1.8664 -1.7987 0.8774
H17 1.2360 2.2784 -0.8774   -1.8664 -1.7987 -0.8774
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.3945 2.4239 1.3965 2.3947 2.7747 4.2144 4.6740 3.8507 1.0848 2.1482 3.4081 2.1577 5.0089 5.7480 4.2864 4.2864
C2 1.3945 1.3934 2.4249 2.7753 2.3960 3.8133 4.6469 4.2598 2.1491 1.0850 2.1575 3.4079 4.3554 5.7184 4.8392 4.8392
C3 2.4239 1.3934 2.8194 2.4312 1.3924 2.6012 3.6565 3.6925 3.4017 2.1483 1.0853 3.9052 2.9972 4.6734 4.3871 4.3871
C4 1.3965 2.4249 2.8194 1.3852 2.4257 3.6401 3.7212 2.6268 2.1513 3.4029 3.9047 1.0858 4.6182 4.7418 3.0033 3.0033
C5 2.3947 2.7753 2.4312 1.3852 1.4076 2.3227 2.3513 1.5044 3.3790 3.8602 3.4196 2.1552 3.3590 3.3969 2.1710 2.1710
C6 2.7747 2.3960 1.3924 2.4257 1.4076 1.4616 2.2942 2.3673 3.8595 3.3816 2.1601 3.4157 2.2575 3.3442 3.1299 3.1299
C7 4.2144 3.8133 2.6012 3.6401 2.3227 1.4616 1.3442 2.3443 5.2975 4.7302 2.9200 4.4764 1.0833 2.1657 3.1013 3.1013
C8 4.6740 4.6469 3.6565 3.7212 2.3513 2.2942 1.3442 1.5032 5.7057 5.6672 4.1770 4.2822 2.1663 1.0827 2.1661 2.1661
C9 3.8507 4.2598 3.6925 2.6268 1.5044 2.3673 2.3443 1.5032 4.7620 5.3434 4.5257 2.9322 3.3946 2.2841 1.0975 1.0975
H10 1.0848 2.1491 3.4017 2.1513 3.3790 3.8595 5.2975 5.7057 4.7620 2.4665 4.2973 2.4805 6.0895 6.7692 5.0975 5.0975
H11 2.1482 1.0850 2.1483 3.4029 3.8602 3.3816 4.7302 5.6672 5.3434 2.4665 2.4813 4.2966 5.1249 6.7255 5.9088 5.9088
H12 3.4081 2.1575 1.0853 3.9047 3.4196 2.1601 2.9200 4.1770 4.5257 4.2973 2.4813 4.9904 2.9137 5.0854 5.2384 5.2384
H13 2.1577 3.4079 3.9052 1.0858 2.1552 3.4157 4.4764 4.2822 2.9322 2.4805 4.2966 4.9904 5.5116 5.2019 3.0621 3.0621
H14 5.0089 4.3554 2.9972 4.6182 3.3590 2.2575 1.0833 2.1663 3.3946 6.0895 5.1249 2.9137 5.5116 2.6179 4.0982 4.0982
H15 5.7480 5.7184 4.6734 4.7418 3.3969 3.3442 2.1657 1.0827 2.2841 6.7692 6.7255 5.0854 5.2019 2.6179 2.6829 2.6829
H16 4.2864 4.8392 4.3871 3.0033 2.1710 3.1299 3.1013 2.1661 1.0975 5.0975 5.9088 5.2384 3.0621 4.0982 2.6829 1.7548
H17 4.2864 4.8392 4.3871 3.0033 2.1710 3.1299 3.1013 2.1661 1.0975 5.0975 5.9088 5.2384 3.0621 4.0982 2.6829 1.7548
Maximum atom distance is 6.7692Å 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 120.780 C1 C4 C5 118.828
C2 C1 C4 120.645 C2 C3 C6 118.648
C3 C6 C5 120.520 C3 C6 C7 131.398
C4 C5 C6 120.579 C4 C5 C9 130.704
C5 C6 C7 108.082 C5 C9 C8 102.848
C6 C5 C9 108.717 C6 C7 C8 109.637
C7 C8 C9 110.716
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 119.557 C1 C4 H13 120.222
C2 C1 H10 119.658 C2 C3 H12 120.508
C3 C2 H11 119.663 C4 C1 H10 119.697
C5 C4 H13 120.950 C5 C9 H16 112.150
C5 C9 H17 112.150 C6 C3 H12 120.844
C6 C7 H14 124.342 C7 C8 H15 126.016
C8 C7 H14 126.021 C8 C9 H16 111.849
C8 C9 H17 111.849 C9 C8 H15 123.267
H16 C9 H17 106.152

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