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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

M06-2X/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2749 -0.0084 0.0000   2.1680 -0.6891 0.0000
C2 -1.8537 -1.3349 0.0000   2.1736 0.7026 0.0000
C3 -0.4992 -1.6510 0.0000   0.9811 1.4186 0.0000
C4 -1.3471 1.0312 0.0000   0.9663 -1.3944 0.0000
C5 0.0000 0.7213 0.0000   -0.2210 -0.6866 0.0000
C6 0.4255 -0.6153 0.0000   -0.2165 0.7161 0.0000
C7 1.8925 -0.6263 0.0000   -1.6095 1.1761 0.0000
C8 2.3501 0.6314 0.0000   -2.4305 0.1192 0.0000
C9 1.2104 1.6175 0.0000   -1.6479 -1.1688 0.0000
H10 -3.3340 0.2168 0.0000   3.1071 -1.2280 0.0000
H11 -2.5899 -2.1291 0.0000   3.1177 1.2330 0.0000
H12 -0.1745 -2.6847 0.0000   0.9888 2.5021 0.0000
H13 -1.6814 2.0623 0.0000   0.9685 -2.4784 0.0000
H14 2.4949 -1.5244 0.0000   -1.9077 2.2156 0.0000
H15 3.3894 0.9287 0.0000   -3.5109 0.1546 0.0000
H16 1.2370 2.2683 0.8794   -1.8726 -1.7801 0.8794
H17 1.2370 2.2683 -0.8794   -1.8726 -1.7801 -0.8794
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.3917 2.4189 1.3933 2.3890 2.7677 4.2129 4.6689 3.8459 1.0828 2.1439 3.4021 2.1541 5.0049 5.7412 4.2767 4.2767
C2 1.3917 1.3910 2.4197 2.7684 2.3901 3.8126 4.6409 4.2551 2.1445 1.0829 2.1545 3.4016 4.3528 5.7108 4.8279 4.8279
C3 2.4189 1.3910 2.8130 2.4243 1.3884 2.6019 3.6507 3.6886 3.3948 2.1447 1.0835 3.8970 2.9968 4.6664 4.3759 4.3759
C4 1.3933 2.4197 2.8130 1.3823 2.4193 3.6390 3.7187 2.6239 2.1473 3.3958 3.8965 1.0839 4.6144 4.7376 2.9970 2.9970
C5 2.3890 2.7684 2.4243 1.3823 1.4027 2.3232 2.3518 1.5061 3.3719 3.8512 3.4105 2.1507 3.3567 3.3957 2.1672 2.1672
C6 2.7677 2.3901 1.3884 2.4193 1.4027 1.4670 2.2930 2.3668 3.8504 3.3740 2.1547 3.4071 2.2603 3.3419 3.1220 3.1220
C7 4.2129 3.8126 2.6019 3.6390 2.3232 1.4670 1.3383 2.3452 5.2940 4.7276 2.9171 4.4723 1.0814 2.1584 3.0954 3.0954
C8 4.6689 4.6409 3.6507 3.7187 2.3518 2.2930 1.3383 1.5071 5.6991 5.6589 4.1677 4.2779 2.1606 1.0810 2.1660 2.1660
C9 3.8459 4.2551 3.6886 2.6239 1.5061 2.3668 2.3452 1.5071 4.7554 5.3366 4.5197 2.9258 3.3943 2.2852 1.0943 1.0943
H10 1.0828 2.1445 3.3948 2.1473 3.3719 3.8504 5.2940 5.6991 4.7554 2.4610 4.2896 2.4773 6.0834 6.7609 5.0868 5.0868
H11 2.1439 1.0829 2.1447 3.3958 3.8512 3.3740 4.7276 5.6589 5.3366 2.4610 2.4785 4.2887 5.1206 6.7158 5.8954 5.8954
H12 3.4021 2.1545 1.0835 3.8965 3.4105 2.1547 2.9171 4.1677 4.5197 4.2896 2.4785 4.9804 2.9107 5.0752 5.2247 5.2247
H13 2.1541 3.4016 3.8970 1.0839 2.1507 3.4071 4.4723 4.2779 2.9258 2.4773 4.2887 4.9804 5.5051 5.1959 3.0550 3.0550
H14 5.0049 4.3528 2.9968 4.6144 3.3567 2.2603 1.0814 2.1606 3.3943 6.0834 5.1206 2.9107 5.5051 2.6111 4.0914 4.0914
H15 5.7412 5.7108 4.6664 4.7376 3.3957 3.3419 2.1584 1.0810 2.2852 6.7609 6.7158 5.0752 5.1959 2.6111 2.6834 2.6834
H16 4.2767 4.8279 4.3759 2.9970 2.1672 3.1220 3.0954 2.1660 1.0943 5.0868 5.8954 5.2247 3.0550 4.0914 2.6834 1.7589
H17 4.2767 4.8279 4.3759 2.9970 2.1672 3.1220 3.0954 2.1660 1.0943 5.0868 5.8954 5.2247 3.0550 4.0914 2.6834 1.7589
Maximum atom distance is 6.7609Å 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 120.750 C1 C4 C5 118.791
C2 C1 C4 120.641 C2 C3 C6 118.621
C3 C6 C5 120.584 C3 C6 C7 131.327
C4 C5 C6 120.614 C4 C5 C9 130.528
C5 C6 C7 108.090 C5 C9 C8 102.612
C6 C5 C9 108.858 C6 C7 C8 109.563
C7 C8 C9 110.877
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 119.558 C1 C4 H13 120.293
C2 C1 H10 119.617 C2 C3 H12 120.572
C3 C2 H11 119.692 C4 C1 H10 119.742
C5 C4 H13 120.916 C5 C9 H16 111.924
C5 C9 H17 111.924 C6 C3 H12 120.807
C6 C7 H14 124.285 C7 C8 H15 125.958
C8 C7 H14 126.152 C8 C9 H16 111.760
C8 C9 H17 111.760 C9 C8 H15 123.165
H16 C9 H17 106.956

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