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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

CID/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2701 -0.0083 0.0000   2.1635 -0.6876 0.0000
C2 -1.8502 -1.3313 0.0000   2.1691 0.7004 0.0000
C3 -0.4985 -1.6463 0.0000   0.9790 1.4144 0.0000
C4 -1.3441 1.0286 0.0000   0.9644 -1.3909 0.0000
C5 0.0000 0.7189 0.0000   -0.2203 -0.6843 0.0000
C6 0.4222 -0.6128 0.0000   -0.2142 0.7127 0.0000
C7 1.8890 -0.6249 0.0000   -1.6067 1.1736 0.0000
C8 2.3449 0.6270 0.0000   -2.4243 0.1215 0.0000
C9 1.2095 1.6150 0.0000   -1.6462 -1.1667 0.0000
H10 -3.3254 0.2168 0.0000   3.0991 -1.2252 0.0000
H11 -2.5837 -2.1230 0.0000   3.1098 1.2293 0.0000
H12 -0.1770 -2.6770 0.0000   0.9887 2.4940 0.0000
H13 -1.6785 2.0557 0.0000   0.9680 -2.4711 0.0000
H14 2.4896 -1.5198 0.0000   -1.9042 2.2094 0.0000
H15 3.3810 0.9221 0.0000   -3.5009 0.1581 0.0000
H16 1.2390 2.2652 0.8753   -1.8735 -1.7767 0.8753
H17 1.2390 2.2652 -0.8753   -1.8735 -1.7767 -0.8753
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.3880 2.4127 1.3902 2.3837 2.7594 4.2045 4.6585 3.8396 1.0791 2.1377 3.3915 2.1471 4.9939 5.7271 4.2719 4.2719
C2 1.3880 1.3879 2.4136 2.7617 2.3833 3.8053 4.6297 4.2477 2.1384 1.0792 2.1472 3.3913 4.3439 5.6959 4.8213 4.8213
C3 2.4127 1.3879 2.8054 2.4172 1.3841 2.5968 3.6405 3.6815 3.3856 2.1389 1.0797 3.8855 2.9908 4.6527 4.3687 4.3687
C4 1.3902 2.4136 2.8054 1.3794 2.4113 3.6314 3.7108 2.6201 2.1411 3.3865 3.8850 1.0801 4.6034 4.7263 2.9947 2.9947
C5 2.3837 2.7617 2.4172 1.3794 1.3971 2.3182 2.3467 1.5053 3.3631 3.8408 3.4005 2.1458 3.3481 3.3871 2.1662 2.1662
C6 2.7594 2.3833 1.3841 2.4113 1.3971 1.4668 2.2878 2.3628 3.8384 3.3639 2.1494 3.3962 2.2575 3.3332 3.1171 3.1171
C7 4.2045 3.8053 2.5968 3.6314 2.3182 1.4668 1.3324 2.3407 5.2819 4.7168 2.9119 4.4623 1.0777 2.1493 3.0889 3.0889
C8 4.6585 4.6297 3.6405 3.7108 2.3467 2.2878 1.3324 1.5050 5.6851 5.6439 4.1565 4.2695 2.1517 1.0773 2.1616 2.1616
C9 3.8396 4.2477 3.6815 2.6201 1.5053 2.3628 2.3407 1.5050 4.7456 5.3254 4.5104 2.9215 3.3860 2.2793 1.0908 1.0908
H10 1.0791 2.1384 3.3856 2.1411 3.3631 3.8384 5.2819 5.6851 4.7456 2.4545 4.2763 2.4686 6.0687 6.7434 5.0790 5.0790
H11 2.1377 1.0792 2.1389 3.3865 3.8408 3.3639 4.7168 5.6439 5.3254 2.4545 2.4696 4.2755 5.1090 6.6970 5.8852 5.8852
H12 3.3915 2.1472 1.0797 3.8850 3.4005 2.1494 2.9119 4.1565 4.5104 4.2763 2.4696 4.9651 2.9068 5.0609 5.2150 5.2150
H13 2.1471 3.3913 3.8855 1.0801 2.1458 3.3962 4.4623 4.2695 2.9215 2.4686 4.2755 4.9651 5.4915 5.1849 3.0532 3.0532
H14 4.9939 4.3439 2.9908 4.6034 3.3481 2.2575 1.0777 2.1517 3.3860 6.0687 5.1090 2.9068 5.4915 2.5995 4.0812 4.0812
H15 5.7271 5.6959 4.6527 4.7263 3.3871 3.3332 2.1493 1.0773 2.2793 6.7434 6.6970 5.0609 5.1849 2.5995 2.6754 2.6754
H16 4.2719 4.8213 4.3687 2.9947 2.1662 3.1171 3.0889 2.1616 1.0908 5.0790 5.8852 5.2150 3.0532 4.0812 2.6754 1.7506
H17 4.2719 4.8213 4.3687 2.9947 2.1662 3.1171 3.0889 2.1616 1.0908 5.0790 5.8852 5.2150 3.0532 4.0812 2.6754 1.7506
Maximum atom distance is 6.7434Å 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 120.725 C1 C4 C5 118.789
C2 C1 C4 120.629 C2 C3 C6 118.583
C3 C6 C5 120.707 C3 C6 C7 131.228
C4 C5 C6 120.566 C4 C5 C9 130.494
C5 C6 C7 108.064 C5 C9 C8 102.441
C6 C5 C9 108.940 C6 C7 C8 109.538
C7 C8 C9 111.016
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 119.578 C1 C4 H13 120.204
C2 C1 H10 119.650 C2 C3 H12 120.443
C3 C2 H11 119.697 C4 C1 H10 119.721
C5 C4 H13 121.007 C5 C9 H16 112.124
C5 C9 H17 112.124 C6 C3 H12 120.974
C6 C7 H14 124.341 C7 C8 H15 125.909
C8 C7 H14 126.120 C8 C9 H16 111.771
C8 C9 H17 111.771 C9 C8 H15 123.074
H16 C9 H17 106.725

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