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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
HF/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2719 |
-0.0045 |
0.0000 |
|
2.1673 |
-0.6813 |
0.0000 |
| C2 |
-1.8555 |
-1.3265 |
0.0000 |
|
2.1693 |
0.7048 |
0.0000 |
| C3 |
-0.5037 |
-1.6432 |
0.0000 |
|
0.9760 |
1.4146 |
0.0000 |
| C4 |
-1.3421 |
1.0298 |
0.0000 |
|
0.9688 |
-1.3868 |
0.0000 |
| C5 |
0.0000 |
0.7186 |
0.0000 |
|
-0.2168 |
-0.6851 |
0.0000 |
| C6 |
0.4182 |
-0.6127 |
0.0000 |
|
-0.2138 |
0.7103 |
0.0000 |
| C7 |
1.8911 |
-0.6277 |
0.0000 |
|
-1.6136 |
1.1691 |
0.0000 |
| C8 |
2.3491 |
0.6175 |
0.0000 |
|
-2.4259 |
0.1201 |
0.0000 |
| C9 |
1.2152 |
1.6154 |
0.0000 |
|
-1.6460 |
-1.1734 |
0.0000 |
| H10 |
-3.3231 |
0.2230 |
0.0000 |
|
3.1009 |
-1.2153 |
0.0000 |
| H11 |
-2.5878 |
-2.1144 |
0.0000 |
|
3.1052 |
1.2350 |
0.0000 |
| H12 |
-0.1857 |
-2.6712 |
0.0000 |
|
0.9830 |
2.4906 |
0.0000 |
| H13 |
-1.6738 |
2.0540 |
0.0000 |
|
0.9760 |
-2.4633 |
0.0000 |
| H14 |
2.4884 |
-1.5207 |
0.0000 |
|
-1.9136 |
2.2006 |
0.0000 |
| H15 |
3.3837 |
0.9057 |
0.0000 |
|
-3.4993 |
0.1575 |
0.0000 |
| H16 |
1.2478 |
2.2618 |
0.8738 |
|
-1.8721 |
-1.7799 |
0.8738 |
| H17 |
1.2478 |
2.2618 |
-0.8738 |
|
-1.8721 |
-1.7799 |
-0.8738 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.3861 |
2.4108 |
1.3907 |
2.3841 |
2.7579 |
4.2094 |
4.6626 |
3.8450 |
1.0755 |
2.1334 |
3.3858 |
2.1436 |
4.9959 |
5.7283 |
4.2764 |
4.2764 |
| C2 |
1.3861 |
|
1.3884 |
2.4116 |
2.7614 |
2.3831 |
3.8112 |
4.6322 |
4.2526 |
2.1342 |
1.0756 |
2.1439 |
3.3854 |
4.3482 |
5.6949 |
4.8239 |
4.8239 |
| C3 |
2.4108 |
1.3884 |
| 2.8015 |
2.4149 |
1.3826 |
2.6012 |
3.6399 |
3.6842 |
3.3811 |
2.1368 |
1.0760 |
3.8779 |
2.9946 |
4.6485 |
4.3681 |
4.3681 |
| C4 |
1.3907 |
2.4116 |
2.8015 |
|
1.3778 |
2.4076 |
3.6334 |
3.7142 |
2.6236 |
2.1390 |
3.3820 |
3.8775 |
1.0765 |
4.6020 |
4.7275 |
2.9982 |
2.9982 |
| C5 |
2.3841 |
2.7614 |
2.4149 |
1.3778 |
|
1.3954 |
2.3214 |
2.3512 |
1.5103 |
3.3598 |
3.8370 |
3.3948 |
2.1412 |
3.3476 |
3.3889 |
2.1684 |
2.1684 |
| C6 |
2.7579 |
2.3831 |
1.3826 |
2.4076 |
1.3954 |
|
1.4730 |
2.2895 |
2.3664 |
3.8334 |
3.3602 |
2.1452 |
3.3893 |
2.2606 |
3.3317 |
3.1169 |
3.1169 |
| C7 |
4.2094 |
3.8112 |
2.6012 |
3.6334 |
2.3214 |
1.4730 |
|
1.3268 |
2.3427 |
5.2831 |
4.7192 |
2.9135 |
4.4609 |
1.0743 |
2.1399 |
3.0866 |
3.0866 |
| C8 |
4.6626 |
4.6322 |
3.6399 |
3.7142 |
2.3512 |
2.2895 |
1.3268 |
|
1.5104 |
5.6858 |
5.6423 |
4.1521 |
4.2716 |
2.1427 |
1.0741 |
2.1634 |
2.1634 |
| C9 |
3.8450 |
4.2526 |
3.6842 |
2.6236 |
1.5103 |
2.3664 |
2.3427 |
1.5104 |
| 4.7471 |
5.3268 |
4.5097 |
2.9221 |
3.3847 |
2.2816 |
1.0874 |
1.0874 |
| H10 |
1.0755 |
2.1342 |
3.3811 |
2.1390 |
3.3598 |
3.8334 |
5.2831 |
5.6858 |
4.7471 |
| 2.4502 |
4.2684 |
2.4643 |
6.0674 |
6.7414 |
5.0807 |
5.0807 |
| H11 |
2.1334 |
1.0756 |
2.1368 |
3.3820 |
3.8370 |
3.3602 |
4.7192 |
5.6423 |
5.3268 |
2.4502 |
| 2.4659 |
4.2674 |
5.1108 |
6.6918 |
5.8844 |
5.8844 |
| H12 |
3.3858 |
2.1439 |
1.0760 |
3.8775 |
3.3948 |
2.1452 |
2.9135 |
4.1521 |
4.5097 |
4.2684 |
2.4659 |
| 4.9539 |
2.9111 |
5.0532 |
5.2108 |
5.2108 |
| H13 |
2.1436 |
3.3854 |
3.8779 |
1.0765 |
2.1412 |
3.3893 |
4.4609 |
4.2716 |
2.9221 |
2.4643 |
4.2674 |
4.9539 |
| 5.4865 |
5.1862 |
3.0565 |
3.0565 |
| H14 |
4.9959 |
4.3482 |
2.9946 |
4.6020 |
3.3476 |
2.2606 |
1.0743 |
2.1427 |
3.3847 |
6.0674 |
5.1108 |
2.9111 |
5.4865 |
| 2.5863 |
4.0755 |
4.0755 |
| H15 |
5.7283 |
5.6949 |
4.6485 |
4.7275 |
3.3889 |
3.3317 |
2.1399 |
1.0741 |
2.2816 |
6.7414 |
6.6918 |
5.0532 |
5.1862 |
2.5863 |
| 2.6767 |
2.6767 |
| H16 |
4.2764 |
4.8239 |
4.3681 |
2.9982 |
2.1684 |
3.1169 |
3.0866 |
2.1634 |
1.0874 |
5.0807 |
5.8844 |
5.2108 |
3.0565 |
4.0755 |
2.6767 |
| 1.7475 |
| H17 |
4.2764 |
4.8239 |
4.3681 |
2.9982 |
2.1684 |
3.1169 |
3.0866 |
2.1634 |
1.0874 |
5.0807 |
5.8844 |
5.2108 |
3.0565 |
4.0755 |
2.6767 |
1.7475 |
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Maximum atom distance is 6.7414Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.665 |
|
C1 |
C4 |
C5 |
118.894 |
|
C2 |
C1 |
C4 |
120.567 |
|
C2 |
C3 |
C6 |
118.631 |
|
C3 |
C6 |
C5 |
120.747 |
|
C3 |
C6 |
C7 |
131.231 |
|
C4 |
C5 |
C6 |
120.496 |
|
C4 |
C5 |
C9 |
130.515 |
|
C5 |
C6 |
C7 |
108.021 |
|
C5 |
C9 |
C8 |
102.221 |
|
C6 |
C5 |
C9 |
108.989 |
|
C6 |
C7 |
C8 |
109.608 |
|
C7 |
C8 |
C9 |
111.160 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
119.609 |
|
C1 |
C4 |
H13 |
120.106 |
|
C2 |
C1 |
H10 |
119.688 |
|
C2 |
C3 |
H12 |
120.374 |
|
C3 |
C2 |
H11 |
119.726 |
|
C4 |
C1 |
H10 |
119.745 |
|
C5 |
C4 |
H13 |
121.000 |
|
C5 |
C9 |
H16 |
112.154 |
|
C5 |
C9 |
H17 |
112.154 |
|
C6 |
C3 |
H12 |
120.996 |
|
C6 |
C7 |
H14 |
124.361 |
|
C7 |
C8 |
H15 |
125.758 |
|
C8 |
C7 |
H14 |
126.031 |
|
C8 |
C9 |
H16 |
111.735 |
|
C8 |
C9 |
H17 |
111.735 |
|
C9 |
C8 |
H15 |
123.082 |
|
H16 |
C9 |
H17 |
106.939 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.