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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=FULL/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2849 -0.0182 0.0000   2.1763 -0.6960 0.0000
C2 -1.8538 -1.3528 0.0000   2.1834 0.7065 0.0000
C3 -0.4914 -1.6647 0.0000   0.9865 1.4281 0.0000
C4 -1.3588 1.0322 0.0000   0.9687 -1.4048 0.0000
C5 0.0000 0.7259 0.0000   -0.2266 -0.6896 0.0000
C6 0.4345 -0.6162 0.0000   -0.2204 0.7211 0.0000
C7 1.8987 -0.6218 0.0000   -1.6097 1.1835 0.0000
C8 2.3550 0.6528 0.0000   -2.4411 0.1150 0.0000
C9 1.2063 1.6276 0.0000   -1.6541 -1.1697 0.0000
H10 -3.3492 0.2017 0.0000   3.1189 -1.2371 0.0000
H11 -2.5896 -2.1528 0.0000   3.1322 1.2368 0.0000
H12 -0.1630 -2.7017 0.0000   0.9982 2.5158 0.0000
H13 -1.7009 2.0652 0.0000   0.9712 -2.4930 0.0000
H14 2.5140 -1.5164 0.0000   -1.9150 2.2254 0.0000
H15 3.3979 0.9528 0.0000   -3.5255 0.1555 0.0000
H16 1.2285 2.2813 0.8814   -1.8792 -1.7838 0.8814
H17 1.2285 2.2813 -0.8814   -1.8792 -1.7838 -0.8814
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.4025 2.4347 1.4003 2.4030 2.7843 4.2268 4.6881 3.8596 1.0869 2.1562 3.4211 2.1637 5.0273 5.7651 4.2904 4.2904
C2 1.4025 1.3976 2.4358 2.7852 2.4039 3.8230 4.6622 4.2716 2.1570 1.0869 2.1630 3.4214 4.3708 5.7354 4.8459 4.8459
C3 2.4347 1.3976 2.8330 2.4406 1.3988 2.6077 3.6706 3.7043 3.4133 2.1542 1.0877 3.9212 3.0091 4.6881 4.3938 4.3938
C4 1.4003 2.4358 2.8330 1.3929 2.4358 3.6533 3.7331 2.6333 2.1568 3.4145 3.9207 1.0882 4.6361 4.7573 3.0051 3.0051
C5 2.4030 2.7852 2.4406 1.3929 1.4107 2.3284 2.3561 1.5061 3.3900 3.8720 3.4315 2.1649 3.3687 3.4054 2.1691 2.1691
C6 2.7843 2.4039 1.3988 2.4358 1.4107 1.4642 2.3019 2.3729 3.8711 3.3921 2.1694 3.4278 2.2660 3.3531 3.1309 3.1309
C7 4.2268 3.8230 2.6077 3.6533 2.3284 1.4642 1.3538 2.3536 5.3121 4.7422 2.9285 4.4919 1.0858 2.1742 3.1071 3.1071
C8 4.6881 4.6622 3.6706 3.7331 2.3561 2.3019 1.3538 1.5066 5.7221 5.6851 4.1944 4.2948 2.1750 1.0852 2.1675 2.1675
C9 3.8596 4.2716 3.7043 2.6333 1.5061 2.3729 2.3536 1.5066 4.7735 5.3572 4.5407 2.9399 3.4052 2.2931 1.0976 1.0976
H10 1.0869 2.1570 3.4133 2.1568 3.3900 3.8711 5.3121 5.7221 4.7735 2.4739 4.3107 2.4880 6.1098 6.7888 5.1046 5.1046
H11 2.1562 1.0869 2.1542 3.4145 3.8720 3.3921 4.7422 5.6851 5.3572 2.4739 2.4879 4.3106 5.1431 6.7449 5.9173 5.9173
H12 3.4211 2.1630 1.0877 3.9207 3.4315 2.1694 2.9285 4.1944 4.5407 4.3107 2.4879 5.0089 2.9276 5.1025 5.2481 5.2481
H13 2.1637 3.4214 3.9212 1.0882 2.1649 3.4278 4.4919 4.2948 2.9399 2.4880 4.3106 5.0089 5.5311 5.2187 3.0667 3.0667
H14 5.0273 4.3708 3.0091 4.6361 3.3687 2.2660 1.0858 2.1750 3.4052 6.1098 5.1431 2.9276 5.5311 2.6227 4.1051 4.1051
H15 5.7651 5.7354 4.6881 4.7573 3.4054 3.3531 2.1742 1.0852 2.2931 6.7888 6.7449 5.1025 5.2187 2.6227 2.6922 2.6922
H16 4.2904 4.8459 4.3938 3.0051 2.1691 3.1309 3.1071 2.1675 1.0976 5.1046 5.9173 5.2481 3.0667 4.1051 2.6922 1.7629
H17 4.2904 4.8459 4.3938 3.0051 2.1691 3.1309 3.1071 2.1675 1.0976 5.1046 5.9173 5.2481 3.0667 4.1051 2.6922 1.7629
Maximum atom distance is 6.7888Å 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 120.799 C1 C4 C5 118.699
C2 C1 C4 120.698 C2 C3 C6 118.548
C3 C6 C5 120.614 C3 C6 C7 131.227
C4 C5 C6 120.641 C4 C5 C9 130.520
C5 C6 C7 108.159 C5 C9 C8 102.902
C6 C5 C9 108.839 C6 C7 C8 109.479
C7 C8 C9 110.621
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 119.493 C1 C4 H13 120.275
C2 C1 H10 119.571 C2 C3 H12 120.473
C3 C2 H11 119.708 C4 C1 H10 119.731
C5 C4 H13 121.026 C5 C9 H16 111.884
C5 C9 H17 111.884 C6 C3 H12 120.979
C6 C7 H14 124.741 C7 C8 H15 125.751
C8 C7 H14 125.780 C8 C9 H16 111.712
C8 C9 H17 111.712 C9 C8 H15 123.628
H16 C9 H17 106.849

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