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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

HF/CEP-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3003 -0.0140 0.0000   2.1925 -0.6961 0.0000
C2 -1.8719 -1.3546 0.0000   2.1984 0.7112 0.0000
C3 -0.5001 -1.6722 0.0000   0.9915 1.4364 0.0000
C4 -1.3639 1.0409 0.0000   0.9764 -1.4108 0.0000
C5 0.0000 0.7296 0.0000   -0.2250 -0.6941 0.0000
C6 0.4287 -0.6201 0.0000   -0.2166 0.7221 0.0000
C7 1.9159 -0.6292 0.0000   -1.6284 1.1894 0.0000
C8 2.3718 0.6422 0.0000   -2.4543 0.1206 0.0000
C9 1.2212 1.6415 0.0000   -1.6679 -1.1849 0.0000
H10 -3.3573 0.2088 0.0000   3.1292 -1.2341 0.0000
H11 -2.6048 -2.1483 0.0000   3.1403 1.2403 0.0000
H12 -0.1764 -2.7025 0.0000   1.0012 2.5164 0.0000
H13 -1.7021 2.0671 0.0000   0.9816 -2.4912 0.0000
H14 2.5223 -1.5215 0.0000   -1.9301 2.2252 0.0000
H15 3.4095 0.9373 0.0000   -3.5323 0.1599 0.0000
H16 1.2501 2.2870 0.8801   -1.8945 -1.7900 0.8801
H17 1.2501 2.2870 -0.8801   -1.8945 -1.7900 -0.8801
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.4073 2.4474 1.4106 2.4175 2.7955 4.2608 4.7180 3.8912 1.0803 2.1559 3.4262 2.1654 5.0527 5.7885 4.3214 4.3214
C2 1.4073 1.4080 2.4487 2.8014 2.4150 3.8566 4.6900 4.3062 2.1565 1.0803 2.1661 3.4258 4.3973 5.7572 4.8767 4.8767
C3 2.4474 1.4080 2.8472 2.4533 1.4034 2.6315 3.6885 3.7341 3.4207 2.1578 1.0800 3.9277 3.0262 4.7005 4.4174 4.4174
C4 1.4106 2.4487 2.8472 1.3989 2.4438 3.6804 3.7569 2.6539 2.1601 3.4221 3.9273 1.0805 4.6549 4.7745 3.0266 3.0266
C5 2.4175 2.8014 2.4533 1.3989 1.4162 2.3488 2.3734 1.5241 3.3974 3.8817 3.4367 2.1647 3.3808 3.4158 2.1824 2.1824
C6 2.7955 2.4150 1.4034 2.4438 1.4162 1.4872 2.3171 2.3965 3.8757 3.3967 2.1685 3.4295 2.2793 3.3631 3.1465 3.1465
C7 4.2608 3.8566 2.6315 3.6804 2.3488 1.4872 1.3507 2.3746 5.3393 4.7691 2.9456 4.5121 1.0789 2.1644 3.1180 3.1180
C8 4.7180 4.6900 3.6885 3.7569 2.3734 2.3171 1.3507 1.5240 5.7455 5.7056 4.2048 4.3159 2.1690 1.0788 2.1767 2.1767
C9 3.8912 4.3062 3.7341 2.6539 1.5241 2.3965 2.3746 1.5240 4.7974 5.3852 4.5633 2.9541 3.4202 2.2988 1.0918 1.0918
H10 1.0803 2.1565 3.4207 2.1601 3.3974 3.8757 5.3393 5.7455 4.7974 2.4743 4.3121 2.4885 6.1289 6.8059 5.1304 5.1304
H11 2.1559 1.0803 2.1578 3.4221 3.8817 3.3967 4.7691 5.7056 5.3852 2.4743 2.4909 4.3109 5.1652 6.7596 5.9419 5.9419
H12 3.4262 2.1661 1.0800 3.9273 3.4367 2.1685 2.9456 4.2048 4.5633 4.3121 2.4909 5.0077 2.9457 5.1094 5.2635 5.2635
H13 2.1654 3.4258 3.9277 1.0805 2.1647 3.4295 4.5121 4.3159 2.9541 2.4885 4.3109 5.0077 5.5428 5.2349 3.0884 3.0884
H14 5.0527 4.3973 3.0262 4.6549 3.3808 2.2793 1.0789 2.1690 3.4202 6.1289 5.1652 2.9457 5.5428 2.6140 4.1107 4.1107
H15 5.7885 5.7572 4.7005 4.7745 3.4158 3.3631 2.1644 1.0788 2.2988 6.8059 6.7596 5.1094 5.2349 2.6140 2.6943 2.6943
H16 4.3214 4.8767 4.4174 3.0266 2.1824 3.1465 3.1180 2.1767 1.0918 5.1304 5.9419 5.2635 3.0884 4.1107 2.6943 1.7602
H17 4.3214 4.8767 4.4174 3.0266 2.1824 3.1465 3.1180 2.1767 1.0918 5.1304 5.9419 5.2635 3.0884 4.1107 2.6943 1.7602
Maximum atom distance is 6.8059Å 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 120.758 C1 C4 C5 118.739
C2 C1 C4 120.684 C2 C3 C6 118.405
C3 C6 C5 120.936 C3 C6 C7 131.094
C4 C5 C6 120.477 C4 C5 C9 130.395
C5 C6 C7 107.970 C5 C9 C8 102.277
C6 C5 C9 109.128 C6 C7 C8 109.381
C7 C8 C9 111.244
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 119.561 C1 C4 H13 120.165
C2 C1 H10 119.628 C2 C3 H12 120.482
C3 C2 H11 119.680 C4 C1 H10 119.688
C5 C4 H13 121.097 C5 C9 H16 112.021
C5 C9 H17 112.021 C6 C3 H12 121.112
C6 C7 H14 124.546 C7 C8 H15 125.602
C8 C7 H14 126.073 C8 C9 H16 111.571
C8 C9 H17 111.571 C9 C8 H15 123.154
H16 C9 H17 107.433

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