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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

PBEPBE/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2941 -0.0162 0.0000   2.1906 -0.6813 0.0000
C2 -1.8642 -1.3540 0.0000   2.1874 0.7239 0.0000
C3 -0.4966 -1.6695 0.0000   0.9802 1.4398 0.0000
C4 -1.3609 1.0371 0.0000   0.9816 -1.4014 0.0000
C5 0.0000 0.7308 0.0000   -0.2219 -0.6962 0.0000
C6 0.4367 -0.6211 0.0000   -0.2274 0.7244 0.0000
C7 1.9024 -0.6265 0.0000   -1.6223 1.1746 0.0000
C8 2.3653 0.6500 0.0000   -2.4510 0.0991 0.0000
C9 1.2160 1.6304 0.0000   -1.6537 -1.1841 0.0000
H10 -3.3649 0.2087 0.0000   3.1426 -1.2208 0.0000
H11 -2.6055 -2.1591 0.0000   3.1382 1.2658 0.0000
H12 -0.1667 -2.7133 0.0000   0.9829 2.5345 0.0000
H13 -1.7036 2.0774 0.0000   0.9922 -2.4966 0.0000
H14 2.5143 -1.5318 0.0000   -1.9303 2.2231 0.0000
H15 3.4136 0.9547 0.0000   -3.5424 0.1271 0.0000
H16 1.2427 2.2987 0.8827   -1.8821 -1.8128 0.8827
H17 1.2427 2.2987 -0.8827   -1.8821 -1.8128 -0.8827
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.4051 2.4422 1.4072 2.4126 2.7970 4.2406 4.7067 3.8771 1.0942 2.1654 3.4351 2.1753 5.0415 5.7897 4.3182 4.3182
C2 1.4051 1.4035 2.4435 2.7967 2.4148 3.8363 4.6802 4.2889 2.1665 1.0944 2.1747 3.4351 4.3821 5.7607 4.8759 4.8759
C3 2.4422 1.4035 2.8413 2.4511 1.4036 2.6160 3.6838 3.7179 3.4285 2.1650 1.0947 3.9365 3.0140 4.7092 4.4217 4.4217
C4 1.4072 2.4435 2.8413 1.3949 2.4456 3.6629 3.7462 2.6443 2.1685 3.4300 3.9360 1.0953 4.6493 4.7752 3.0248 3.0248
C5 2.4126 2.7967 2.4511 1.3949 1.4207 2.3369 2.3667 1.5126 3.4051 3.8910 3.4481 2.1715 3.3824 3.4210 2.1868 2.1868
C6 2.7970 2.4148 1.4036 2.4456 1.4207 1.4657 2.3098 2.3826 3.8911 3.4089 2.1775 3.4442 2.2684 3.3683 3.1551 3.1551
C7 4.2406 3.8363 2.6160 3.6629 2.3369 1.4657 1.3578 2.3590 5.3331 4.7614 2.9388 4.5071 1.0927 2.1872 3.1259 3.1259
C8 4.7067 4.6802 3.6838 3.7462 2.3667 2.3098 1.3578 1.5107 5.7471 5.7096 4.2099 4.3120 2.1869 1.0918 2.1813 2.1813
C9 3.8771 4.2889 3.7179 2.6443 1.5126 2.3826 2.3590 1.5107 4.7964 5.3819 4.5585 2.9536 3.4184 2.2992 1.1075 1.1075
H10 1.0942 2.1665 3.4285 2.1685 3.4051 3.8911 5.3331 5.7471 4.7964 2.4866 4.3320 2.5004 6.1314 6.8195 5.1359 5.1359
H11 2.1654 1.0944 2.1650 3.4300 3.8910 3.4089 4.7614 5.7096 5.3819 2.4866 2.5010 4.3315 5.1581 6.7769 5.9549 5.9549
H12 3.4351 2.1747 1.0947 3.9360 3.4481 2.1775 2.9388 4.2099 4.5585 4.3320 2.5010 5.0312 2.9298 5.1258 5.2808 5.2808
H13 2.1753 3.4351 3.9365 1.0953 2.1715 3.4442 4.5071 4.3120 2.9536 2.5004 4.3315 5.0312 5.5513 5.2389 3.0836 3.0836
H14 5.0415 4.3821 3.0140 4.6493 3.3824 2.2684 1.0927 2.1869 3.4184 6.1314 5.1581 2.9298 5.5513 2.6442 4.1315 4.1315
H15 5.7897 5.7607 4.7092 4.7752 3.4210 3.3683 2.1872 1.0918 2.2992 6.8195 6.7769 5.1258 5.2389 2.6442 2.7016 2.7016
H16 4.3182 4.8759 4.4217 3.0248 2.1868 3.1551 3.1259 2.1813 1.1075 5.1359 5.9549 5.2808 3.0836 4.1315 2.7016 1.7654
H17 4.3182 4.8759 4.4217 3.0248 2.1868 3.1551 3.1259 2.1813 1.1075 5.1359 5.9549 5.2808 3.0836 4.1315 2.7016 1.7654
Maximum atom distance is 6.8195Å 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 120.803 C1 C4 C5 118.852
C2 C1 C4 120.649 C2 C3 C6 118.686
C3 C6 C5 120.421 C3 C6 C7 131.469
C4 C5 C6 120.589 C4 C5 C9 130.816
C5 C6 C7 108.110 C5 C9 C8 103.035
C6 C5 C9 108.595 C6 C7 C8 109.724
C7 C8 C9 110.536
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 119.552 C1 C4 H13 120.227
C2 C1 H10 119.672 C2 C3 H12 120.530
C3 C2 H11 119.645 C4 C1 H10 119.678
C5 C4 H13 120.921 C5 C9 H16 112.227
C5 C9 H17 112.227 C6 C3 H12 120.784
C6 C7 H14 124.259 C7 C8 H15 126.141
C8 C7 H14 126.018 C8 C9 H16 111.921
C8 C9 H17 111.921 C9 C8 H15 123.323
H16 C9 H17 105.695

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