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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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.
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.