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Geometry for C8H7N (Indole) 1A' CS

1910171554
InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H INChIKey=SIKJAQJRHWYJAI-UHFFFAOYSA-N

MP2/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -1.0915 1.5535 0.0000   1.5597 -1.0827 0.0000
C2 -2.2489 0.8033 0.0000   2.3880 0.0202 0.0000
C3 -1.9245 -0.5331 0.0000   1.6232 1.1632 0.0000
C4 0.4234 -1.6830 0.0000   -0.9770 1.4343 0.0000
C5 1.7807 -1.3965 0.0000   -2.1527 0.6980 0.0000
C6 2.2492 -0.0645 0.0000   -2.1339 -0.7140 0.0000
C7 1.3694 1.0094 0.0000   -0.9381 -1.4192 0.0000
C8 0.0000 0.7149 0.0000   0.2462 -0.6712 0.0000
C9 -0.4972 -0.6179 0.0000   0.2540 0.7513 0.0000
H10 -1.0529 2.5585 0.0000   1.8695 -2.0395 0.0000
H11 -3.2129 1.2853 0.0000   3.4590 -0.1003 0.0000
H12 -2.6254 -1.3516 0.0000   1.9994 2.1730 0.0000
H13 0.0755 -2.7092 0.0000   -1.0037 2.5175 0.0000
H14 2.4988 -2.2068 0.0000   -3.1059 1.2114 0.0000
H15 3.3156 0.1227 0.0000   -3.0706 -1.2569 0.0000
H16 1.7292 2.0315 0.0000   -0.9239 -2.5027 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16
N1 1.3793 2.2468 3.5735 4.1173 3.7119 2.5204 1.3765 2.2513 1.0058 2.1383 3.2852 4.4196 5.1991 4.6336 2.8609
C2 1.3793 1.3752 3.6501 4.5910 4.5811 3.6242 2.2507 2.2557 2.1240 1.0777 2.1875 4.2119 5.6216 5.6060 4.1634
C3 2.2468 1.3752 2.6143 3.8044 4.1999 3.6372 2.2937 1.4298 3.2122 2.2286 1.0776 2.9555 4.7294 5.2810 4.4639
C4 3.5735 3.6501 2.6143 1.3872 2.4399 2.8538 2.4350 1.4078 4.4911 4.6940 3.0668 1.0836 2.1405 3.4096 3.9373
C5 4.1173 4.5910 3.8044 1.3872 1.4121 2.4409 2.7621 2.4073 4.8654 5.6681 4.4063 2.1519 1.0827 2.1597 3.4285
C6 3.7119 4.5811 4.1999 2.4399 1.4121 1.3883 2.3804 2.8017 4.2171 5.6264 5.0417 3.4234 2.1568 1.0827 2.1596
C7 2.5204 3.6242 3.6372 2.8538 2.4409 1.3883 1.4007 2.4764 2.8753 4.5906 4.6404 3.9373 3.4088 2.1387 1.0836
C8 1.3765 2.2507 2.2937 2.4350 2.7621 2.3804 1.4007 1.4225 2.1231 3.2631 3.3411 3.4249 3.8445 3.3681 2.1734
C9 2.2513 2.2557 1.4298 1.4078 2.4073 2.8017 2.4764 1.4225 3.2247 3.3162 2.2511 2.1683 3.3913 3.8841 3.4607
H10 1.0058 2.1240 3.2122 4.4911 4.8654 4.2171 2.8753 2.1231 3.2247 2.5073 4.2145 5.3872 5.9434 5.0018 2.8315
H11 2.1383 1.0777 2.2286 4.6940 5.6681 5.6264 4.5906 3.2631 3.3162 2.5073 2.7015 5.1739 6.6947 6.6312 4.9981
H12 3.2852 2.1875 1.0776 3.0668 4.4063 5.0417 4.6404 3.3411 2.2511 4.2145 2.7015 3.0229 5.1951 6.1212 5.5143
H13 4.4196 4.2119 2.9555 1.0836 2.1519 3.4234 3.9373 3.4249 2.1683 5.3872 5.1739 3.0229 2.4749 4.3033 5.0209
H14 5.1991 5.6216 4.7294 2.1405 1.0827 2.1568 3.4088 3.8445 3.3913 5.9434 6.6947 5.1951 2.4749 2.4686 4.3077
H15 4.6336 5.6060 5.2810 3.4096 2.1597 1.0827 2.1387 3.3681 3.8841 5.0018 6.6312 6.1212 4.3033 2.4686 2.4820
H16 2.8609 4.1634 4.4639 3.9373 3.4285 2.1596 1.0836 2.1734 3.4607 2.8315 4.9981 5.5143 5.0209 4.3077 2.4820
Maximum atom distance is 6.6947Å between atoms H11 and H14.
picture of Indole
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 C3 109.305 N1 C8 C7 130.324
N1 C8 C9 107.077 C2 N1 C8 109.513
C2 C3 C9 107.045 C3 C9 C4 134.238
C3 C9 C8 107.060 C4 C5 C6 121.296
C4 C9 C8 118.701 C5 C4 C9 118.922
C5 C6 C7 121.296 C6 C7 C8 117.187
C7 C8 C9 122.598
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H11 120.485 C2 N1 H10 125.149
C2 C3 H12 125.778 C3 C2 H11 130.210
C4 C5 H14 119.633 C5 C4 H13 120.648
C5 C6 H15 119.335 C6 C5 H14 119.071
C6 C7 H16 121.285 C7 C6 H15 119.369
C8 N1 H10 125.338 C8 C7 H16 121.529
C9 C3 H12 127.178 C9 C4 H13 120.431

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