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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/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2905 -0.0155 0.0000   2.1824 -0.6952 0.0000
C2 -1.8620 -1.3509 0.0000   2.1890 0.7072 0.0000
C3 -0.4970 -1.6663 0.0000   0.9890 1.4301 0.0000
C4 -1.3583 1.0351 0.0000   0.9706 -1.4051 0.0000
C5 0.0000 0.7289 0.0000   -0.2259 -0.6930 0.0000
C6 0.4356 -0.6203 0.0000   -0.2219 0.7248 0.0000
C7 1.9004 -0.6252 0.0000   -1.6130 1.1835 0.0000
C8 2.3623 0.6481 0.0000   -2.4468 0.1160 0.0000
C9 1.2143 1.6276 0.0000   -1.6590 -1.1710 0.0000
H10 -3.3608 0.2096 0.0000   3.1303 -1.2410 0.0000
H11 -2.6036 -2.1551 0.0000   3.1434 1.2420 0.0000
H12 -0.1692 -2.7105 0.0000   1.0010 2.5245 0.0000
H13 -1.7014 2.0749 0.0000   0.9744 -2.5001 0.0000
H14 2.5140 -1.5291 0.0000   -1.9162 2.2331 0.0000
H15 3.4105 0.9523 0.0000   -3.5377 0.1518 0.0000
H16 1.2409 2.2944 0.8821   -1.8910 -1.7968 0.8821
H17 1.2409 2.2944 -0.8821   -1.8910 -1.7968 -0.8821
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.4025 2.4375 1.4045 2.4084 2.7924 4.2350 4.6998 3.8708 1.0938 2.1624 3.4297 2.1718 5.0372 5.7825 4.3109 4.3109
C2 1.4025 1.4009 2.4386 2.7915 2.4110 3.8317 4.6734 4.2819 2.1637 1.0939 2.1712 3.4296 4.3796 5.7536 4.8677 4.8677
C3 2.4375 1.4009 2.8353 2.4462 1.4014 2.6137 3.6786 3.7119 3.4235 2.1625 1.0944 3.9303 3.0141 4.7038 4.4142 4.4142
C4 1.4045 2.4386 2.8353 1.3924 2.4410 3.6573 3.7407 2.6400 2.1659 3.4246 3.9298 1.0950 4.6443 4.7696 3.0199 3.0199
C5 2.4084 2.7915 2.4462 1.3924 1.4178 2.3335 2.3637 1.5107 3.4007 3.8854 3.4435 2.1694 3.3792 3.4178 2.1837 2.1837
C6 2.7924 2.4110 1.4014 2.4410 1.4178 1.4648 2.3067 2.3789 3.8861 3.4048 2.1759 3.4396 2.2683 3.3650 3.1500 3.1500
C7 4.2350 3.8317 2.6137 3.6573 2.3335 1.4648 1.3545 2.3549 5.3270 4.7567 2.9379 4.5015 1.0925 2.1838 3.1205 3.1205
C8 4.6998 4.6734 3.6786 3.7407 2.3637 2.3067 1.3545 1.5091 5.7399 5.7025 4.2058 4.3069 2.1825 1.0915 2.1785 2.1785
C9 3.8708 4.2819 3.7119 2.6400 1.5107 2.3789 2.3549 1.5091 4.7898 5.3745 4.5533 2.9498 3.4138 2.2977 1.1061 1.1061
H10 1.0938 2.1637 3.4235 2.1659 3.4007 3.8861 5.3270 5.7399 4.7898 2.4830 4.3259 2.4966 6.1267 6.8119 5.1284 5.1284
H11 2.1624 1.0939 2.1625 3.4246 3.8854 3.4048 4.7567 5.7025 5.3745 2.4830 2.4969 4.3252 5.1557 6.7695 5.9461 5.9461
H12 3.4297 2.1712 1.0944 3.9298 3.4435 2.1759 2.9379 4.2058 4.5533 4.3259 2.4969 5.0247 2.9317 5.1215 5.2740 5.2740
H13 2.1718 3.4296 3.9303 1.0950 2.1694 3.4396 4.5015 4.3069 2.9498 2.4966 4.3252 5.0247 5.5460 5.2337 3.0795 3.0795
H14 5.0372 4.3796 3.0141 4.6443 3.3792 2.2683 1.0925 2.1825 3.4138 6.1267 5.1557 2.9317 5.5460 2.6384 4.1253 4.1253
H15 5.7825 5.7536 4.7038 4.7696 3.4178 3.3650 2.1838 1.0915 2.2977 6.8119 6.7695 5.1215 5.2337 2.6384 2.6994 2.6994
H16 4.3109 4.8677 4.4142 3.0199 2.1837 3.1500 3.1205 2.1785 1.1061 5.1284 5.9461 5.2740 3.0795 4.1253 2.6994 1.7642
H17 4.3109 4.8677 4.4142 3.0199 2.1837 3.1500 3.1205 2.1785 1.1061 5.1284 5.9461 5.2740 3.0795 4.1253 2.6994 1.7642
Maximum atom distance is 6.8119Å 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 120.797 C1 C4 C5 118.880
C2 C1 C4 120.630 C2 C3 C6 118.714
C3 C6 C5 120.384 C3 C6 C7 131.532
C4 C5 C6 120.595 C4 C5 C9 130.794
C5 C6 C7 108.085 C5 C9 C8 103.025
C6 C5 C9 108.611 C6 C7 C8 109.748
C7 C8 C9 110.532
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 119.532 C1 C4 H13 120.162
C2 C1 H10 119.665 C2 C3 H12 120.438
C3 C2 H11 119.671 C4 C1 H10 119.705
C5 C4 H13 120.958 C5 C9 H16 112.209
C5 C9 H17 112.209 C6 C3 H12 120.847
C6 C7 H14 124.358 C7 C8 H15 126.121
C8 C7 H14 125.894 C8 C9 H16 111.901
C8 C9 H17 111.901 C9 C8 H15 123.347
H16 C9 H17 105.778

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