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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/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2788 -0.0131 0.0000   2.1700 -0.6956 0.0000
C2 -1.8516 -1.3448 0.0000   2.1778 0.7028 0.0000
C3 -0.4938 -1.6597 0.0000   0.9851 1.4241 0.0000
C4 -1.3537 1.0330 0.0000   0.9656 -1.4025 0.0000
C5 0.0000 0.7238 0.0000   -0.2249 -0.6880 0.0000
C6 0.4310 -0.6156 0.0000   -0.2184 0.7191 0.0000
C7 1.8929 -0.6244 0.0000   -1.6052 1.1817 0.0000
C8 2.3517 0.6446 0.0000   -2.4356 0.1181 0.0000
C9 1.2069 1.6228 0.0000   -1.6514 -1.1674 0.0000
H10 -3.3395 0.2073 0.0000   3.1098 -1.2347 0.0000
H11 -2.5876 -2.1399 0.0000   3.1244 1.2299 0.0000
H12 -0.1676 -2.6937 0.0000   0.9963 2.5083 0.0000
H13 -1.6917 2.0637 0.0000   0.9667 -2.4872 0.0000
H14 2.5018 -1.5189 0.0000   -1.9059 2.2211 0.0000
H15 3.3913 0.9424 0.0000   -3.5162 0.1580 0.0000
H16 1.2324 2.2698 0.8826   -1.8766 -1.7745 0.8826
H17 1.2324 2.2698 -0.8826   -1.8766 -1.7745 -0.8826
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.3985 2.4284 1.3965 2.3950 2.7760 4.2163 4.6769 3.8504 1.0834 2.1490 3.4121 2.1582 5.0121 5.7500 4.2800 4.2800
C2 1.3985 1.3938 2.4293 2.7762 2.3962 3.8131 4.6502 4.2615 2.1501 1.0835 2.1576 3.4122 4.3568 5.7200 4.8326 4.8326
C3 2.4284 1.3938 2.8266 2.4341 1.3947 2.6016 3.6615 3.6968 3.4035 2.1481 1.0843 3.9113 2.9989 4.6759 4.3817 4.3817
C4 1.3965 2.4293 2.8266 1.3885 2.4296 3.6452 3.7257 2.6276 2.1507 3.4044 3.9109 1.0847 4.6235 4.7458 2.9993 2.9993
C5 2.3950 2.7762 2.4341 1.3885 1.4071 2.3240 2.3530 1.5049 3.3793 3.8596 3.4216 2.1580 3.3599 3.3983 2.1651 2.1651
C6 2.7760 2.3962 1.3947 2.4296 1.4071 1.4619 2.2972 2.3690 3.8593 3.3816 2.1626 3.4183 2.2592 3.3452 3.1219 3.1219
C7 4.2163 3.8131 2.6016 3.6452 2.3240 1.4619 1.3494 2.3496 5.2982 4.7298 2.9202 4.4806 1.0820 2.1679 3.0971 3.0971
C8 4.6769 4.6502 3.6615 3.7257 2.3530 2.2972 1.3494 1.5058 5.7080 5.6700 4.1822 4.2852 2.1687 1.0814 2.1617 2.1617
C9 3.8504 4.2615 3.6968 2.6276 1.5049 2.3690 2.3496 1.5058 4.7617 5.3437 4.5300 2.9319 3.3981 2.2879 1.0946 1.0946
H10 1.0834 2.1501 3.4035 2.1507 3.3793 3.8593 5.2982 5.7080 4.7617 2.4647 4.2985 2.4823 6.0911 6.7708 5.0927 5.0927
H11 2.1490 1.0835 2.1481 3.4044 3.8596 3.3816 4.7298 5.6700 5.3437 2.4647 2.4825 4.2980 5.1271 6.7266 5.9005 5.9005
H12 3.4121 2.1576 1.0843 3.9109 3.4216 2.1626 2.9202 4.1822 4.5300 4.2985 2.4825 4.9955 2.9164 5.0879 5.2321 5.2321
H13 2.1582 3.4122 3.9113 1.0847 2.1580 3.4183 4.4806 4.2852 2.9319 2.4823 4.2980 4.9955 5.5155 5.2051 3.0613 3.0613
H14 5.0121 4.3568 2.9989 4.6235 3.3599 2.2592 1.0820 2.1687 3.3981 6.0911 5.1271 2.9164 5.5155 2.6171 4.0920 4.0920
H15 5.7500 5.7200 4.6759 4.7458 3.3983 3.3452 2.1679 1.0814 2.2879 6.7708 6.7266 5.0879 5.2051 2.6171 2.6836 2.6836
H16 4.2800 4.8326 4.3817 2.9993 2.1651 3.1219 3.0971 2.1617 1.0946 5.0927 5.9005 5.2321 3.0613 4.0920 2.6836 1.7652
H17 4.2800 4.8326 4.3817 2.9993 2.1651 3.1219 3.0971 2.1617 1.0946 5.0927 5.9005 5.2321 3.0613 4.0920 2.6836 1.7652
Maximum atom distance is 6.7708Å 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 120.845 C1 C4 C5 118.620
C2 C1 C4 120.727 C2 C3 C6 118.478
C3 C6 C5 120.627 C3 C6 C7 131.190
C4 C5 C6 120.704 C4 C5 C9 130.453
C5 C6 C7 108.183 C5 C9 C8 102.808
C6 C5 C9 108.843 C6 C7 C8 109.529
C7 C8 C9 110.637
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 119.424 C1 C4 H13 120.356
C2 C1 H10 119.525 C2 C3 H12 120.567
C3 C2 H11 119.731 C4 C1 H10 119.748
C5 C4 H13 121.024 C5 C9 H16 111.823
C5 C9 H17 111.823 C6 C3 H12 120.956
C6 C7 H14 124.587 C7 C8 H15 125.861
C8 C7 H14 125.884 C8 C9 H16 111.484
C8 C9 H17 111.484 C9 C8 H15 123.502
H16 C9 H17 107.473

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