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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
B3LYP/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3177 |
-0.0191 |
0.0000 |
|
2.2085 |
-0.7033 |
0.0000 |
| C2 |
-1.8816 |
-1.3713 |
0.0000 |
|
2.2149 |
0.7175 |
0.0000 |
| C3 |
-0.4987 |
-1.6890 |
0.0000 |
|
0.9997 |
1.4499 |
0.0000 |
| C4 |
-1.3767 |
1.0477 |
0.0000 |
|
0.9822 |
-1.4242 |
0.0000 |
| C5 |
0.0000 |
0.7384 |
0.0000 |
|
-0.2298 |
-0.7017 |
0.0000 |
| C6 |
0.4398 |
-0.6258 |
0.0000 |
|
-0.2232 |
0.7316 |
0.0000 |
| C7 |
1.9237 |
-0.6313 |
0.0000 |
|
-1.6317 |
1.1987 |
0.0000 |
| C8 |
2.3881 |
0.6593 |
0.0000 |
|
-2.4746 |
0.1168 |
0.0000 |
| C9 |
1.2259 |
1.6520 |
0.0000 |
|
-1.6792 |
-1.1884 |
0.0000 |
| H10 |
-3.3893 |
0.2038 |
0.0000 |
|
3.1574 |
-1.2487 |
0.0000 |
| H11 |
-2.6220 |
-2.1774 |
0.0000 |
|
3.1695 |
1.2531 |
0.0000 |
| H12 |
-0.1681 |
-2.7320 |
0.0000 |
|
1.0101 |
2.5439 |
0.0000 |
| H13 |
-1.7216 |
2.0864 |
0.0000 |
|
0.9867 |
-2.5186 |
0.0000 |
| H14 |
2.5392 |
-1.5343 |
0.0000 |
|
-1.9355 |
2.2484 |
0.0000 |
| H15 |
3.4374 |
0.9621 |
0.0000 |
|
-3.5661 |
0.1556 |
0.0000 |
| H16 |
1.2540 |
2.3130 |
0.8869 |
|
-1.9116 |
-1.8078 |
0.8869 |
| H17 |
1.2540 |
2.3130 |
-0.8869 |
|
-1.9116 |
-1.8078 |
-0.8869 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.4208 |
2.4693 |
1.4225 |
2.4384 |
2.8235 |
4.2854 |
4.7544 |
3.9178 |
1.0945 |
2.1797 |
3.4613 |
2.1882 |
5.0878 |
5.8381 |
4.3568 |
4.3568 |
| C2 |
1.4208 |
|
1.4189 |
2.4711 |
2.8269 |
2.4382 |
3.8766 |
4.7279 |
4.3355 |
2.1804 |
1.0946 |
2.1880 |
3.4614 |
4.4238 |
5.8083 |
4.9185 |
4.9185 |
| C3 |
2.4693 |
1.4189 |
| 2.8741 |
2.4782 |
1.4182 |
2.6433 |
3.7213 |
3.7599 |
3.4552 |
2.1788 |
1.0941 |
3.9685 |
3.0419 |
4.7457 |
4.4581 |
4.4581 |
| C4 |
1.4225 |
2.4711 |
2.8741 |
|
1.4110 |
2.4699 |
3.7030 |
3.7848 |
2.6718 |
2.1823 |
3.4572 |
3.9682 |
1.0944 |
4.6905 |
4.8148 |
3.0509 |
3.0509 |
| C5 |
2.4384 |
2.8269 |
2.4782 |
1.4110 |
|
1.4333 |
2.3615 |
2.3894 |
1.5288 |
3.4312 |
3.9214 |
3.4745 |
2.1866 |
3.4077 |
3.4446 |
2.1996 |
2.1996 |
| C6 |
2.8235 |
2.4382 |
1.4182 |
2.4699 |
1.4333 |
|
1.4839 |
2.3339 |
2.4096 |
3.9179 |
3.4326 |
2.1922 |
3.4681 |
2.2876 |
3.3922 |
3.1758 |
3.1758 |
| C7 |
4.2854 |
3.8766 |
2.6433 |
3.7030 |
2.3615 |
1.4839 |
|
1.3715 |
2.3875 |
5.3782 |
4.8015 |
2.9646 |
4.5469 |
1.0928 |
2.1977 |
3.1470 |
3.1470 |
| C8 |
4.7544 |
4.7279 |
3.7213 |
3.7848 |
2.3894 |
2.3339 |
1.3715 |
|
1.5285 |
5.7952 |
5.7574 |
4.2467 |
4.3504 |
2.1987 |
1.0921 |
2.1926 |
2.1926 |
| C9 |
3.9178 |
4.3355 |
3.7599 |
2.6718 |
1.5288 |
2.4096 |
2.3875 |
1.5285 |
| 4.8370 |
5.4287 |
4.6003 |
2.9793 |
3.4463 |
2.3166 |
1.1065 |
1.1065 |
| H10 |
1.0945 |
2.1804 |
3.4552 |
2.1823 |
3.4312 |
3.9179 |
5.3782 |
5.7952 |
4.8370 |
| 2.5018 |
4.3583 |
2.5149 |
6.1780 |
6.8686 |
5.1764 |
5.1764 |
| H11 |
2.1797 |
1.0946 |
2.1788 |
3.4572 |
3.9214 |
3.4326 |
4.8015 |
5.7574 |
5.4287 |
2.5018 |
| 2.5158 |
4.3578 |
5.2012 |
6.8245 |
5.9978 |
5.9978 |
| H12 |
3.4613 |
2.1880 |
1.0941 |
3.9682 |
3.4745 |
2.1922 |
2.9646 |
4.2467 |
4.6003 |
4.3583 |
2.5158 |
| 5.0626 |
2.9605 |
5.1620 |
5.3161 |
5.3161 |
| H13 |
2.1882 |
3.4614 |
3.9685 |
1.0944 |
2.1866 |
3.4681 |
4.5469 |
4.3504 |
2.9793 |
2.5149 |
4.3578 |
5.0626 |
| 5.5914 |
5.2801 |
3.1132 |
3.1132 |
| H14 |
5.0878 |
4.4238 |
3.0419 |
4.6905 |
3.4077 |
2.2876 |
1.0928 |
2.1987 |
3.4463 |
6.1780 |
5.2012 |
2.9605 |
5.5914 |
| 2.6530 |
4.1521 |
4.1521 |
| H15 |
5.8381 |
5.8083 |
4.7457 |
4.8148 |
3.4446 |
3.3922 |
2.1977 |
1.0921 |
2.3166 |
6.8686 |
6.8245 |
5.1620 |
5.2801 |
2.6530 |
| 2.7163 |
2.7163 |
| H16 |
4.3568 |
4.9185 |
4.4581 |
3.0509 |
2.1996 |
3.1758 |
3.1470 |
2.1926 |
1.1065 |
5.1764 |
5.9978 |
5.3161 |
3.1132 |
4.1521 |
2.7163 |
| 1.7738 |
| H17 |
4.3568 |
4.9185 |
4.4581 |
3.0509 |
2.1996 |
3.1758 |
3.1470 |
2.1926 |
1.1065 |
5.1764 |
5.9978 |
5.3161 |
3.1132 |
4.1521 |
2.7163 |
1.7738 |
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Maximum atom distance is 6.8686Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.817 |
|
C1 |
C4 |
C5 |
118.753 |
|
C2 |
C1 |
C4 |
120.709 |
|
C2 |
C3 |
C6 |
118.494 |
|
C3 |
C6 |
C5 |
120.697 |
|
C3 |
C6 |
C7 |
131.222 |
|
C4 |
C5 |
C6 |
120.531 |
|
C4 |
C5 |
C9 |
130.642 |
|
C5 |
C6 |
C7 |
108.081 |
|
C5 |
C9 |
C8 |
102.801 |
|
C6 |
C5 |
C9 |
108.827 |
|
C6 |
C7 |
C8 |
109.576 |
|
C7 |
C8 |
C9 |
110.715 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
119.554 |
|
C1 |
C4 |
H13 |
120.214 |
|
C2 |
C1 |
H10 |
119.629 |
|
C2 |
C3 |
H12 |
120.527 |
|
C3 |
C2 |
H11 |
119.629 |
|
C4 |
C1 |
H10 |
119.662 |
|
C5 |
C4 |
H13 |
121.033 |
|
C5 |
C9 |
H16 |
112.170 |
|
C5 |
C9 |
H17 |
112.170 |
|
C6 |
C3 |
H12 |
120.979 |
|
C6 |
C7 |
H14 |
124.492 |
|
C7 |
C8 |
H15 |
125.888 |
|
C8 |
C7 |
H14 |
125.932 |
|
C8 |
C9 |
H16 |
111.633 |
|
C8 |
C9 |
H17 |
111.633 |
|
C9 |
C8 |
H15 |
123.397 |
|
H16 |
C9 |
H17 |
106.559 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.