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

QCISD/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3084 0.0054 0.0000   2.1945 -0.7160 0.0000
C2 -1.8907 -1.3400 0.0000   2.2114 0.6926 0.0000
C3 -0.5176 -1.6676 0.0000   1.0060 1.4272 0.0000
C4 -1.3595 1.0537 0.0000   0.9689 -1.4212 0.0000
C5 0.0000 0.7304 0.0000   -0.2249 -0.6949 0.0000
C6 0.4207 -0.6262 0.0000   -0.2075 0.7253 0.0000
C7 1.9182 -0.6521 0.0000   -1.6242 1.2111 0.0000
C8 2.3958 0.6175 0.0000   -2.4695 0.1503 0.0000
C9 1.2409 1.6446 0.0000   -1.6870 -1.1825 0.0000
H10 -3.3729 0.2404 0.0000   3.1349 -1.2673 0.0000
H11 -2.6358 -2.1358 0.0000   3.1654 1.2203 0.0000
H12 -0.1986 -2.7109 0.0000   1.0238 2.5180 0.0000
H13 -1.6911 2.0935 0.0000   0.9642 -2.5125 0.0000
H14 2.5130 -1.5629 0.0000   -1.9096 2.2609 0.0000
H15 3.4424 0.9101 0.0000   -3.5554 0.1942 0.0000
H16 1.2728 2.2855 0.8948   -1.9148 -1.7824 0.8948
H17 1.2728 2.2855 -0.8948   -1.9148 -1.7824 -0.8948
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.4087 2.4507 1.4140 2.4195 2.8013 4.2774 4.7438 3.9095 1.0901 2.1661 3.4394 2.1774 5.0701 5.8215 4.3387 4.3387
C2 1.4087 1.4116 2.4519 2.8038 2.4191 3.8705 4.7123 4.3260 2.1666 1.0902 2.1778 3.4392 4.4094 5.7883 4.8941 4.8941
C3 2.4507 1.4116 2.8486 2.4533 1.4018 2.6390 3.7026 3.7501 3.4341 2.1693 1.0910 3.9399 3.0324 4.7251 4.4310 4.4310
C4 1.4140 2.4519 2.8486 1.3974 2.4478 3.6950 3.7806 2.6667 2.1715 3.4354 3.9396 1.0913 4.6737 4.8041 3.0409 3.0409
C5 2.4195 2.8038 2.4533 1.3974 1.4204 2.3645 2.3985 1.5413 3.4083 3.8939 3.4471 2.1720 3.4022 3.4471 2.1998 2.1998
C6 2.8013 2.4191 1.4018 2.4478 1.4204 1.4977 2.3340 2.4144 3.8913 3.4090 2.1748 3.4433 2.2924 3.3898 3.1630 3.1630
C7 4.2774 3.8705 2.6390 3.6950 2.3645 1.4977 1.3565 2.3945 5.3658 4.7896 2.9529 4.5349 1.0879 2.1826 3.1379 3.1379
C8 4.7438 4.7123 3.7026 3.7806 2.3985 2.3340 1.3565 1.5455 5.7810 5.7356 4.2201 4.3452 2.1836 1.0868 2.2009 2.2009
C9 3.9095 4.3260 3.7501 2.6667 1.5413 2.4144 2.3945 1.5455 4.8227 5.4148 4.5872 2.9661 3.4506 2.3208 1.1011 1.1011
H10 1.0901 2.1666 3.4341 2.1715 3.4083 3.8913 5.3658 5.7810 4.8227 2.4878 4.3343 2.5025 6.1560 6.8481 5.1542 5.1542
H11 2.1661 1.0902 2.1693 3.4354 3.8939 3.4090 4.7896 5.7356 5.4148 2.4878 2.5041 4.3335 5.1806 6.7987 5.9687 5.9687
H12 3.4394 2.1778 1.0910 3.9396 3.4471 2.1748 2.9529 4.2201 4.5872 4.3343 2.5041 5.0309 2.9446 5.1351 5.2849 5.2849
H13 2.1774 3.4392 3.9399 1.0913 2.1720 3.4433 4.5349 4.3452 2.9661 2.5025 4.3335 5.0309 5.5717 5.2681 3.1020 3.1020
H14 5.0701 4.4094 3.0324 4.6737 3.4022 2.2924 1.0879 2.1836 3.4506 6.1560 5.1806 2.9446 5.5717 2.6419 4.1411 4.1411
H15 5.8215 5.7883 4.7251 4.8041 3.4471 3.3898 2.1826 1.0868 2.3208 6.8481 6.7987 5.1351 5.2681 2.6419 2.7202 2.7202
H16 4.3387 4.8941 4.4310 3.0409 2.1998 3.1630 3.1379 2.2009 1.1011 5.1542 5.9687 5.2849 3.1020 4.1411 2.7202 1.7896
H17 4.3387 4.8941 4.4310 3.0409 2.1998 3.1630 3.1379 2.2009 1.1011 5.1542 5.9687 5.2849 3.1020 4.1411 2.7202 1.7896
Maximum atom distance is 6.8481Å 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 120.669 C1 C4 C5 118.772
C2 C1 C4 120.603 C2 C3 C6 118.597
C3 C6 C5 120.750 C3 C6 C7 131.028
C4 C5 C6 120.608 C4 C5 C9 130.244
C5 C6 C7 108.222 C5 C9 C8 101.974
C6 C5 C9 109.148 C6 C7 C8 109.623
C7 C8 C9 111.033
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 119.636 C1 C4 H13 120.162
C2 C1 H10 119.692 C2 C3 H12 120.423
C3 C2 H11 119.695 C4 C1 H10 119.705
C5 C4 H13 121.065 C5 C9 H16 111.628
C5 C9 H17 111.628 C6 C3 H12 120.980
C6 C7 H14 124.137 C7 C8 H15 126.233
C8 C7 H14 126.239 C8 C9 H16 111.415
C8 C9 H17 111.415 C9 C8 H15 122.734
H16 C9 H17 108.708

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