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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

MP2/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2874 -0.0166 0.0000   2.1850 -0.6771 0.0000
C2 -1.8568 -1.3526 0.0000   2.1793 0.7266 0.0000
C3 -0.4931 -1.6660 0.0000   0.9746 1.4383 0.0000
C4 -1.3596 1.0344 0.0000   0.9824 -1.3976 0.0000
C5 0.0000 0.7268 0.0000   -0.2202 -0.6926 0.0000
C6 0.4342 -0.6171 0.0000   -0.2269 0.7196 0.0000
C7 1.9003 -0.6237 0.0000   -1.6221 1.1701 0.0000
C8 2.3587 0.6513 0.0000   -2.4452 0.0938 0.0000
C9 1.2089 1.6287 0.0000   -1.6455 -1.1859 0.0000
H10 -3.3514 0.2041 0.0000   3.1321 -1.2097 0.0000
H11 -2.5930 -2.1519 0.0000   3.1231 1.2653 0.0000
H12 -0.1635 -2.7022 0.0000   0.9744 2.5257 0.0000
H13 -1.6992 2.0678 0.0000   0.9930 -2.4853 0.0000
H14 2.5117 -1.5205 0.0000   -1.9330 2.2099 0.0000
H15 3.4009 0.9521 0.0000   -3.5295 0.1229 0.0000
H16 1.2315 2.2800 0.8839   -1.8644 -1.7998 0.8839
H17 1.2315 2.2800 -0.8839   -1.8644 -1.7998 -0.8839
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.4037 2.4372 1.4019 2.4052 2.7871 4.2315 4.6939 3.8641 1.0866 2.1570 3.4239 2.1658 5.0292 5.7702 4.2940 4.2940
C2 1.4037 1.3992 2.4382 2.7877 2.4062 3.8272 4.6675 4.2763 2.1580 1.0867 2.1653 3.4240 4.3717 5.7407 4.8492 4.8492
C3 2.4372 1.3992 2.8360 2.4430 1.4000 2.6106 3.6746 3.7083 3.4157 2.1554 1.0873 3.9237 3.0083 4.6923 4.3962 4.3962
C4 1.4019 2.4382 2.8360 1.3940 2.4383 3.6574 3.7380 2.6364 2.1579 3.4167 3.9233 1.0877 4.6383 4.7612 3.0078 3.0078
C5 2.4052 2.7877 2.4430 1.3940 1.4123 2.3313 2.3599 1.5083 3.3919 3.8743 3.4328 2.1646 3.3703 3.4084 2.1704 2.1704
C6 2.7871 2.4062 1.4000 2.4383 1.4123 1.4661 2.3049 2.3756 3.8736 3.3941 2.1691 3.4293 2.2654 3.3562 3.1321 3.1321
C7 4.2315 3.8272 2.6106 3.6574 2.3313 1.4661 1.3549 2.3561 5.3165 4.7461 2.9291 4.4945 1.0854 2.1760 3.1081 3.1081
C8 4.6939 4.6675 3.6746 3.7380 2.3599 2.3049 1.3549 1.5090 5.7275 5.6901 4.1961 4.2980 2.1772 1.0848 2.1690 2.1690
C9 3.8641 4.2763 3.7083 2.6364 1.5083 2.3756 2.3561 1.5090 4.7776 5.3617 4.5431 2.9411 3.4080 2.2940 1.0982 1.0982
H10 1.0866 2.1580 3.4157 2.1579 3.3919 3.8736 5.3165 5.7275 4.7776 2.4750 4.3138 2.4906 6.1114 6.7936 5.1082 5.1082
H11 2.1570 1.0867 2.1554 3.4167 3.8743 3.3941 4.7461 5.6901 5.3617 2.4750 2.4910 4.3133 5.1436 6.7500 5.9203 5.9203
H12 3.4239 2.1653 1.0873 3.9233 3.4328 2.1691 2.9291 4.1961 4.5431 4.3138 2.4910 5.0110 2.9246 5.1048 5.2488 5.2488
H13 2.1658 3.4240 3.9237 1.0877 2.1646 3.4293 4.4945 4.2980 2.9411 2.4906 4.3133 5.0110 5.5324 5.2207 3.0685 3.0685
H14 5.0292 4.3717 3.0083 4.6383 3.3703 2.2654 1.0854 2.1772 3.4080 6.1114 5.1436 2.9246 5.5324 2.6277 4.1066 4.1066
H15 5.7702 5.7407 4.6923 4.7612 3.4084 3.3562 2.1760 1.0848 2.2940 6.7936 6.7500 5.1048 5.2207 2.6277 2.6928 2.6928
H16 4.2940 4.8492 4.3962 3.0078 2.1704 3.1321 3.1081 2.1690 1.0982 5.1082 5.9203 5.2488 3.0685 4.1066 2.6928 1.7678
H17 4.2940 4.8492 4.3962 3.0078 2.1704 3.1321 3.1081 2.1690 1.0982 5.1082 5.9203 5.2488 3.0685 4.1066 2.6928 1.7678
Maximum atom distance is 6.7936Å 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 120.807 C1 C4 C5 118.689
C2 C1 C4 120.697 C2 C3 C6 118.538
C3 C6 C5 120.614 C3 C6 C7 131.222
C4 C5 C6 120.656 C4 C5 C9 130.526
C5 C6 C7 108.165 C5 C9 C8 102.908
C6 C5 C9 108.818 C6 C7 C8 109.515
C7 C8 C9 110.594
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 119.486 C1 C4 H13 120.370
C2 C1 H10 119.584 C2 C3 H12 120.587
C3 C2 H11 119.707 C4 C1 H10 119.719
C5 C4 H13 120.941 C5 C9 H16 111.786
C5 C9 H17 111.786 C6 C3 H12 120.875
C6 C7 H14 124.539 C7 C8 H15 125.874
C8 C7 H14 125.946 C8 C9 H16 111.623
C8 C9 H17 111.623 C9 C8 H15 123.532
H16 C9 H17 107.191

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