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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

PBE1PBE/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2788 -0.0146 0.0000   2.1766 -0.6752 0.0000
C2 -1.8530 -1.3432 0.0000   2.1724 0.7199 0.0000
C3 -0.4948 -1.6567 0.0000   0.9726 1.4295 0.0000
C4 -1.3514 1.0302 0.0000   0.9766 -1.3906 0.0000
C5 0.0000 0.7243 0.0000   -0.2190 -0.6904 0.0000
C6 0.4310 -0.6161 0.0000   -0.2245 0.7176 0.0000
C7 1.8926 -0.6227 0.0000   -1.6157 1.1658 0.0000
C8 2.3501 0.6420 0.0000   -2.4342 0.0988 0.0000
C9 1.2088 1.6203 0.0000   -1.6421 -1.1789 0.0000
H10 -3.3422 0.2095 0.0000   3.1224 -1.2103 0.0000
H11 -2.5894 -2.1425 0.0000   3.1161 1.2592 0.0000
H12 -0.1678 -2.6936 0.0000   0.9745 2.5168 0.0000
H13 -1.6909 2.0636 0.0000   0.9877 -2.4783 0.0000
H14 2.5002 -1.5221 0.0000   -1.9228 2.2069 0.0000
H15 3.3920 0.9438 0.0000   -3.5186 0.1262 0.0000
H16 1.2358 2.2806 0.8789   -1.8676 -1.8001 0.8789
H17 1.2358 2.2806 -0.8789   -1.8676 -1.8001 -0.8789
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.3951 2.4247 1.3970 2.3956 2.7758 4.2155 4.6753 3.8518 1.0867 2.1504 3.4108 2.1598 5.0111 5.7512 4.2888 4.2888
C2 1.3951 1.3939 2.4258 2.7763 2.3969 3.8142 4.6483 4.2610 2.1514 1.0869 2.1596 3.4107 4.3568 5.7219 4.8420 4.8420
C3 2.4247 1.3939 2.8202 2.4319 1.3928 2.6017 3.6575 3.6933 3.4045 2.1503 1.0873 3.9079 2.9980 4.6764 4.3897 4.3897
C4 1.3970 2.4258 2.8202 1.3856 2.4264 3.6408 3.7219 2.6273 2.1533 3.4057 3.9074 1.0878 4.6205 4.7442 3.0050 3.0050
C5 2.3956 2.7763 2.4319 1.3856 1.4080 2.3229 2.3516 1.5046 3.3816 3.8631 3.4220 2.1571 3.3611 3.3991 2.1730 2.1730
C6 2.7758 2.3969 1.3928 2.4264 1.4080 1.4616 2.2947 2.3678 3.8625 3.3842 2.1621 3.4181 2.2588 3.3467 3.1323 3.1323
C7 4.2155 3.8142 2.6017 3.6408 2.3229 1.4616 1.3449 2.3449 5.3005 4.7327 2.9213 4.4785 1.0854 2.1684 3.1037 3.1037
C8 4.6753 4.6483 3.6575 3.7219 2.3516 2.2947 1.3449 1.5033 5.7088 5.6703 4.1792 4.2838 2.1692 1.0847 2.1678 2.1678
C9 3.8518 4.2610 3.6933 2.6273 1.5046 2.3678 2.3449 1.5033 4.7646 5.3465 4.5282 2.9333 3.3974 2.2856 1.0996 1.0996
H10 1.0867 2.1514 3.4045 2.1533 3.3816 3.8625 5.3005 5.7088 4.7646 2.4695 4.3018 2.4829 6.0936 6.7741 5.1010 5.1010
H11 2.1504 1.0869 2.1503 3.4057 3.8631 3.3842 4.7327 5.6703 5.3465 2.4695 2.4836 4.3011 5.1273 6.7307 5.9135 5.9135
H12 3.4108 2.1596 1.0873 3.9074 3.4220 2.1621 2.9213 4.1792 4.5282 4.3018 2.4836 4.9951 2.9138 5.0894 5.2427 5.2427
H13 2.1598 3.4107 3.9079 1.0878 2.1571 3.4181 4.4785 4.2838 2.9333 2.4829 4.3011 4.9951 5.5156 5.2047 3.0635 3.0635
H14 5.0111 4.3568 2.9980 4.6205 3.3611 2.2588 1.0854 2.1692 3.3974 6.0936 5.1273 2.9138 5.5156 2.6221 4.1026 4.1026
H15 5.7512 5.7219 4.6764 4.7442 3.3991 3.3467 2.1684 1.0847 2.2856 6.7741 6.7307 5.0894 5.2047 2.6221 2.6849 2.6849
H16 4.2888 4.8420 4.3897 3.0050 2.1730 3.1323 3.1037 2.1678 1.0996 5.1010 5.9135 5.2427 3.0635 4.1026 2.6849 1.7578
H17 4.2888 4.8420 4.3897 3.0050 2.1730 3.1323 3.1037 2.1678 1.0996 5.1010 5.9135 5.2427 3.0635 4.1026 2.6849 1.7578
Maximum atom distance is 6.7741Å 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 120.772 C1 C4 C5 118.839
C2 C1 C4 120.634 C2 C3 C6 118.659
C3 C6 C5 120.517 C3 C6 C7 131.402
C4 C5 C6 120.579 C4 C5 C9 130.697
C5 C6 C7 108.081 C5 C9 C8 102.849
C6 C5 C9 108.724 C6 C7 C8 109.634
C7 C8 C9 110.712
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 119.573 C1 C4 H13 120.224
C2 C1 H10 119.674 C2 C3 H12 120.502
C3 C2 H11 119.655 C4 C1 H10 119.693
C5 C4 H13 120.937 C5 C9 H16 112.171
C5 C9 H17 112.171 C6 C3 H12 120.839
C6 C7 H14 124.297 C7 C8 H15 126.045
C8 C7 H14 126.068 C8 C9 H16 111.845
C8 C9 H17 111.845 C9 C8 H15 123.243
H16 C9 H17 106.120

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