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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 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
B97D3/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2848 |
-0.0106 |
0.0000 |
|
2.1760 |
-0.6967 |
0.0000 |
| C2 |
-1.8602 |
-1.3432 |
0.0000 |
|
2.1844 |
0.7019 |
0.0000 |
| C3 |
-0.4993 |
-1.6601 |
0.0000 |
|
0.9884 |
1.4242 |
0.0000 |
| C4 |
-1.3526 |
1.0353 |
0.0000 |
|
0.9660 |
-1.4030 |
0.0000 |
| C5 |
0.0000 |
0.7272 |
0.0000 |
|
-0.2249 |
-0.6915 |
0.0000 |
| C6 |
0.4318 |
-0.6191 |
0.0000 |
|
-0.2191 |
0.7223 |
0.0000 |
| C7 |
1.8944 |
-0.6284 |
0.0000 |
|
-1.6071 |
1.1836 |
0.0000 |
| C8 |
2.3599 |
0.6389 |
0.0000 |
|
-2.4418 |
0.1225 |
0.0000 |
| C9 |
1.2151 |
1.6231 |
0.0000 |
|
-1.6576 |
-1.1676 |
0.0000 |
| H10 |
-3.3473 |
0.2146 |
0.0000 |
|
3.1168 |
-1.2395 |
0.0000 |
| H11 |
-2.5986 |
-2.1401 |
0.0000 |
|
3.1331 |
1.2313 |
0.0000 |
| H12 |
-0.1738 |
-2.6968 |
0.0000 |
|
0.9995 |
2.5108 |
0.0000 |
| H13 |
-1.6895 |
2.0691 |
0.0000 |
|
0.9666 |
-2.4902 |
0.0000 |
| H14 |
2.4988 |
-1.5292 |
0.0000 |
|
-1.9032 |
2.2271 |
0.0000 |
| H15 |
3.4018 |
0.9371 |
0.0000 |
|
-3.5248 |
0.1612 |
0.0000 |
| H16 |
1.2414 |
2.2835 |
0.8783 |
|
-1.8869 |
-1.7875 |
0.8783 |
| H17 |
1.2414 |
2.2835 |
-0.8783 |
|
-1.8869 |
-1.7875 |
-0.8783 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.3986 |
2.4307 |
1.4010 |
2.4009 |
2.7839 |
4.2246 |
4.6899 |
3.8624 |
1.0862 |
2.1524 |
3.4164 |
2.1632 |
5.0188 |
5.7650 |
4.2974 |
4.2974 |
| C2 |
1.3986 |
|
1.3972 |
2.4321 |
2.7833 |
2.4036 |
3.8220 |
4.6624 |
4.2727 |
2.1536 |
1.0864 |
2.1624 |
3.4165 |
4.3629 |
5.7348 |
4.8522 |
4.8522 |
| C3 |
2.4307 |
1.3972 |
| 2.8272 |
2.4389 |
1.3966 |
2.6066 |
3.6689 |
3.7038 |
3.4096 |
2.1534 |
1.0867 |
3.9144 |
3.0010 |
4.6865 |
4.3992 |
4.3992 |
| C4 |
1.4010 |
2.4321 |
2.8272 |
|
1.3873 |
2.4334 |
3.6484 |
3.7337 |
2.6342 |
2.1570 |
3.4111 |
3.9139 |
1.0872 |
4.6271 |
4.7554 |
3.0097 |
3.0097 |
| C5 |
2.4009 |
2.7833 |
2.4389 |
1.3873 |
|
1.4139 |
2.3294 |
2.3616 |
1.5097 |
3.3864 |
3.8696 |
3.4284 |
2.1575 |
3.3667 |
3.4082 |
2.1759 |
2.1759 |
| C6 |
2.7839 |
2.4036 |
1.3966 |
2.4334 |
1.4139 |
|
1.4626 |
2.3023 |
2.3751 |
3.8700 |
3.3906 |
2.1641 |
3.4243 |
2.2585 |
3.3530 |
3.1388 |
3.1388 |
| C7 |
4.2246 |
3.8220 |
2.6066 |
3.6484 |
2.3294 |
1.4626 |
|
1.3500 |
2.3517 |
5.3091 |
4.7404 |
2.9250 |
4.4856 |
1.0848 |
2.1732 |
3.1107 |
3.1107 |
| C8 |
4.6899 |
4.6624 |
3.6689 |
3.7337 |
2.3616 |
2.3023 |
1.3500 |
|
1.5097 |
5.7230 |
5.6841 |
4.1889 |
4.2946 |
2.1725 |
1.0837 |
2.1742 |
2.1742 |
| C9 |
3.8624 |
4.2727 |
3.7038 |
2.6342 |
1.5097 |
2.3751 |
2.3517 |
1.5097 |
| 4.7749 |
5.3577 |
4.5377 |
2.9387 |
3.4036 |
2.2917 |
1.0992 |
1.0992 |
| H10 |
1.0862 |
2.1536 |
3.4096 |
2.1570 |
3.3864 |
3.8700 |
5.3091 |
5.7230 |
4.7749 |
| 2.4708 |
4.3066 |
2.4875 |
6.1006 |
6.7876 |
5.1096 |
5.1096 |
| H11 |
2.1524 |
1.0864 |
2.1534 |
3.4111 |
3.8696 |
3.3906 |
4.7404 |
5.6841 |
5.3577 |
2.4708 |
| 2.4878 |
4.3062 |
5.1338 |
6.7433 |
5.9232 |
5.9232 |
| H12 |
3.4164 |
2.1624 |
1.0867 |
3.9139 |
3.4284 |
2.1641 |
2.9250 |
4.1889 |
4.5377 |
4.3066 |
2.4878 |
| 5.0011 |
2.9166 |
5.0980 |
5.2514 |
5.2514 |
| H13 |
2.1632 |
3.4165 |
3.9144 |
1.0872 |
2.1575 |
3.4243 |
4.4856 |
4.2946 |
2.9387 |
2.4875 |
4.3062 |
5.0011 |
| 5.5217 |
5.2155 |
3.0672 |
3.0672 |
| H14 |
5.0188 |
4.3629 |
3.0010 |
4.6271 |
3.3667 |
2.2585 |
1.0848 |
2.1725 |
3.4036 |
6.1006 |
5.1338 |
2.9166 |
5.5217 |
| 2.6264 |
4.1096 |
4.1096 |
| H15 |
5.7650 |
5.7348 |
4.6865 |
4.7554 |
3.4082 |
3.3530 |
2.1732 |
1.0837 |
2.2917 |
6.7876 |
6.7433 |
5.0980 |
5.2155 |
2.6264 |
| 2.6928 |
2.6928 |
| H16 |
4.2974 |
4.8522 |
4.3992 |
3.0097 |
2.1759 |
3.1388 |
3.1107 |
2.1742 |
1.0992 |
5.1096 |
5.9232 |
5.2514 |
3.0672 |
4.1096 |
2.6928 |
| 1.7565 |
| H17 |
4.2974 |
4.8522 |
4.3992 |
3.0097 |
2.1759 |
3.1388 |
3.1107 |
2.1742 |
1.0992 |
5.1096 |
5.9232 |
5.2514 |
3.0672 |
4.1096 |
2.6928 |
1.7565 |
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Maximum atom distance is 6.7876Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.763 |
|
C1 |
C4 |
C5 |
118.858 |
|
C2 |
C1 |
C4 |
120.633 |
|
C2 |
C3 |
C6 |
118.696 |
|
C3 |
C6 |
C5 |
120.440 |
|
C3 |
C6 |
C7 |
131.418 |
|
C4 |
C5 |
C6 |
120.609 |
|
C4 |
C5 |
C9 |
130.751 |
|
C5 |
C6 |
C7 |
108.142 |
|
C5 |
C9 |
C8 |
102.945 |
|
C6 |
C5 |
C9 |
108.640 |
|
C6 |
C7 |
C8 |
109.786 |
|
C7 |
C8 |
C9 |
110.487 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
119.507 |
|
C1 |
C4 |
H13 |
120.250 |
|
C2 |
C1 |
H10 |
119.611 |
|
C2 |
C3 |
H12 |
120.510 |
|
C3 |
C2 |
H11 |
119.730 |
|
C4 |
C1 |
H10 |
119.755 |
|
C5 |
C4 |
H13 |
120.892 |
|
C5 |
C9 |
H16 |
112.058 |
|
C5 |
C9 |
H17 |
112.058 |
|
C6 |
C3 |
H12 |
120.794 |
|
C6 |
C7 |
H14 |
124.271 |
|
C7 |
C8 |
H15 |
126.122 |
|
C8 |
C7 |
H14 |
125.942 |
|
C8 |
C9 |
H16 |
111.884 |
|
C8 |
C9 |
H17 |
111.884 |
|
C9 |
C8 |
H15 |
123.391 |
|
H16 |
C9 |
H17 |
106.167 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.