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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

QCISD/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2793 -0.0123 0.0000   2.1707 -0.6955 0.0000
C2 -1.8555 -1.3410 0.0000   2.1800 0.6991 0.0000
C3 -0.4966 -1.6555 0.0000   0.9857 1.4197 0.0000
C4 -1.3505 1.0313 0.0000   0.9638 -1.3995 0.0000
C5 0.0000 0.7221 0.0000   -0.2240 -0.6864 0.0000
C6 0.4261 -0.6156 0.0000   -0.2141 0.7174 0.0000
C7 1.8965 -0.6260 0.0000   -1.6087 1.1835 0.0000
C8 2.3530 0.6376 0.0000   -2.4347 0.1239 0.0000
C9 1.2097 1.6241 0.0000   -1.6539 -1.1686 0.0000
H10 -3.3372 0.2112 0.0000   3.1070 -1.2362 0.0000
H11 -2.5898 -2.1348 0.0000   3.1244 1.2258 0.0000
H12 -0.1719 -2.6874 0.0000   0.9973 2.5015 0.0000
H13 -1.6866 2.0601 0.0000   0.9642 -2.4817 0.0000
H14 2.5019 -1.5202 0.0000   -1.9067 2.2215 0.0000
H15 3.3909 0.9345 0.0000   -3.5135 0.1637 0.0000
H16 1.2361 2.2742 0.8787   -1.8807 -1.7784 0.8787
H17 1.2361 2.2742 -0.8787   -1.8807 -1.7784 -0.8787
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.3946 2.4245 1.3971 2.3947 2.7719 4.2207 4.6777 3.8537 1.0812 2.1450 3.4055 2.1555 5.0134 5.7487 4.2847 4.2847
C2 1.3946 1.3949 2.4255 2.7748 2.3942 3.8196 4.6504 4.2647 2.1458 1.0813 2.1558 3.4053 4.3611 5.7186 4.8373 4.8373
C3 2.4245 1.3949 2.8193 2.4289 1.3903 2.6052 3.6577 3.6969 3.3990 2.1474 1.0818 3.9015 3.0016 4.6712 4.3837 4.3837
C4 1.3971 2.4255 2.8193 1.3855 2.4226 3.6455 3.7244 2.6279 2.1493 3.4000 3.9011 1.0823 4.6208 4.7424 3.0012 3.0012
C5 2.3947 2.7748 2.4289 1.3855 1.4039 2.3268 2.3545 1.5090 3.3761 3.8560 3.4138 2.1529 3.3597 3.3975 2.1701 2.1701
C6 2.7719 2.3942 1.3903 2.4226 1.4039 1.4704 2.2985 2.3728 3.8531 3.3770 2.1564 3.4092 2.2643 3.3455 3.1271 3.1271
C7 4.2207 3.8196 2.6052 3.6455 2.3268 1.4704 1.3435 2.3526 5.3003 4.7333 2.9203 4.4781 1.0799 2.1606 3.1015 3.1015
C8 4.6777 4.6504 3.6577 3.7244 2.3545 2.2985 1.3435 1.5101 5.7061 5.6672 4.1751 4.2827 2.1630 1.0795 2.1675 2.1675
C9 3.8537 4.2647 3.6969 2.6279 1.5090 2.3728 2.3526 1.5101 4.7614 5.3447 4.5275 2.9289 3.3995 2.2876 1.0933 1.0933
H10 1.0812 2.1458 3.3990 2.1493 3.3761 3.8531 5.3003 5.7061 4.7614 2.4621 4.2919 2.4785 6.0904 6.7668 5.0935 5.0935
H11 2.1450 1.0813 2.1474 3.4000 3.8560 3.3770 4.7333 5.6672 5.3447 2.4621 2.4803 4.2910 5.1287 6.7223 5.9033 5.9033
H12 3.4055 2.1558 1.0818 3.9011 3.4138 2.1564 2.9203 4.1751 4.5275 4.2919 2.4803 4.9833 2.9175 5.0805 5.2319 5.2319
H13 2.1555 3.4053 3.9015 1.0823 2.1529 3.4092 4.4781 4.2827 2.9289 2.4785 4.2910 4.9833 5.5102 5.2007 3.0595 3.0595
H14 5.0134 4.3611 3.0016 4.6208 3.3597 2.2643 1.0799 2.1630 3.3995 6.0904 5.1287 2.9175 5.5102 2.6107 4.0954 4.0954
H15 5.7487 5.7186 4.6712 4.7424 3.3975 3.3455 2.1606 1.0795 2.2876 6.7668 6.7223 5.0805 5.2007 2.6107 2.6851 2.6851
H16 4.2847 4.8373 4.3837 3.0012 2.1701 3.1271 3.1015 2.1675 1.0933 5.0935 5.9033 5.2319 3.0595 4.0954 2.6851 1.7574
H17 4.2847 4.8373 4.3837 3.0012 2.1701 3.1271 3.1015 2.1675 1.0933 5.0935 5.9033 5.2319 3.0595 4.0954 2.6851 1.7574
Maximum atom distance is 6.7668Å 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 120.721 C1 C4 C5 118.770
C2 C1 C4 120.641 C2 C3 C6 118.553
C3 C6 C5 120.746 C3 C6 C7 131.179
C4 C5 C6 120.568 C4 C5 C9 130.390
C5 C6 C7 108.074 C5 C9 C8 102.498
C6 C5 C9 109.041 C6 C7 C8 109.458
C7 C8 C9 110.929
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 119.538 C1 C4 H13 120.238
C2 C1 H10 119.621 C2 C3 H12 120.494
C3 C2 H11 119.741 C4 C1 H10 119.738
C5 C4 H13 120.991 C5 C9 H16 112.012
C5 C9 H17 112.012 C6 C3 H12 120.953
C6 C7 H14 124.500 C7 C8 H15 125.825
C8 C7 H14 126.043 C8 C9 H16 111.723
C8 C9 H17 111.723 C9 C8 H15 123.247
H16 C9 H17 106.969

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