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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
PBEPBE/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2941 |
-0.0162 |
0.0000 |
|
2.1906 |
-0.6813 |
0.0000 |
| C2 |
-1.8642 |
-1.3540 |
0.0000 |
|
2.1874 |
0.7239 |
0.0000 |
| C3 |
-0.4966 |
-1.6695 |
0.0000 |
|
0.9802 |
1.4398 |
0.0000 |
| C4 |
-1.3609 |
1.0371 |
0.0000 |
|
0.9816 |
-1.4014 |
0.0000 |
| C5 |
0.0000 |
0.7308 |
0.0000 |
|
-0.2219 |
-0.6962 |
0.0000 |
| C6 |
0.4367 |
-0.6211 |
0.0000 |
|
-0.2274 |
0.7244 |
0.0000 |
| C7 |
1.9024 |
-0.6265 |
0.0000 |
|
-1.6223 |
1.1746 |
0.0000 |
| C8 |
2.3653 |
0.6500 |
0.0000 |
|
-2.4510 |
0.0991 |
0.0000 |
| C9 |
1.2160 |
1.6304 |
0.0000 |
|
-1.6537 |
-1.1841 |
0.0000 |
| H10 |
-3.3649 |
0.2087 |
0.0000 |
|
3.1426 |
-1.2208 |
0.0000 |
| H11 |
-2.6055 |
-2.1591 |
0.0000 |
|
3.1382 |
1.2658 |
0.0000 |
| H12 |
-0.1667 |
-2.7133 |
0.0000 |
|
0.9829 |
2.5345 |
0.0000 |
| H13 |
-1.7036 |
2.0774 |
0.0000 |
|
0.9922 |
-2.4966 |
0.0000 |
| H14 |
2.5143 |
-1.5318 |
0.0000 |
|
-1.9303 |
2.2231 |
0.0000 |
| H15 |
3.4136 |
0.9547 |
0.0000 |
|
-3.5424 |
0.1271 |
0.0000 |
| H16 |
1.2427 |
2.2987 |
0.8827 |
|
-1.8821 |
-1.8128 |
0.8827 |
| H17 |
1.2427 |
2.2987 |
-0.8827 |
|
-1.8821 |
-1.8128 |
-0.8827 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.4051 |
2.4422 |
1.4072 |
2.4126 |
2.7970 |
4.2406 |
4.7067 |
3.8771 |
1.0942 |
2.1654 |
3.4351 |
2.1753 |
5.0415 |
5.7897 |
4.3182 |
4.3182 |
| C2 |
1.4051 |
|
1.4035 |
2.4435 |
2.7967 |
2.4148 |
3.8363 |
4.6802 |
4.2889 |
2.1665 |
1.0944 |
2.1747 |
3.4351 |
4.3821 |
5.7607 |
4.8759 |
4.8759 |
| C3 |
2.4422 |
1.4035 |
| 2.8413 |
2.4511 |
1.4036 |
2.6160 |
3.6838 |
3.7179 |
3.4285 |
2.1650 |
1.0947 |
3.9365 |
3.0140 |
4.7092 |
4.4217 |
4.4217 |
| C4 |
1.4072 |
2.4435 |
2.8413 |
|
1.3949 |
2.4456 |
3.6629 |
3.7462 |
2.6443 |
2.1685 |
3.4300 |
3.9360 |
1.0953 |
4.6493 |
4.7752 |
3.0248 |
3.0248 |
| C5 |
2.4126 |
2.7967 |
2.4511 |
1.3949 |
|
1.4207 |
2.3369 |
2.3667 |
1.5126 |
3.4051 |
3.8910 |
3.4481 |
2.1715 |
3.3824 |
3.4210 |
2.1868 |
2.1868 |
| C6 |
2.7970 |
2.4148 |
1.4036 |
2.4456 |
1.4207 |
|
1.4657 |
2.3098 |
2.3826 |
3.8911 |
3.4089 |
2.1775 |
3.4442 |
2.2684 |
3.3683 |
3.1551 |
3.1551 |
| C7 |
4.2406 |
3.8363 |
2.6160 |
3.6629 |
2.3369 |
1.4657 |
|
1.3578 |
2.3590 |
5.3331 |
4.7614 |
2.9388 |
4.5071 |
1.0927 |
2.1872 |
3.1259 |
3.1259 |
| C8 |
4.7067 |
4.6802 |
3.6838 |
3.7462 |
2.3667 |
2.3098 |
1.3578 |
|
1.5107 |
5.7471 |
5.7096 |
4.2099 |
4.3120 |
2.1869 |
1.0918 |
2.1813 |
2.1813 |
| C9 |
3.8771 |
4.2889 |
3.7179 |
2.6443 |
1.5126 |
2.3826 |
2.3590 |
1.5107 |
| 4.7964 |
5.3819 |
4.5585 |
2.9536 |
3.4184 |
2.2992 |
1.1075 |
1.1075 |
| H10 |
1.0942 |
2.1665 |
3.4285 |
2.1685 |
3.4051 |
3.8911 |
5.3331 |
5.7471 |
4.7964 |
| 2.4866 |
4.3320 |
2.5004 |
6.1314 |
6.8195 |
5.1359 |
5.1359 |
| H11 |
2.1654 |
1.0944 |
2.1650 |
3.4300 |
3.8910 |
3.4089 |
4.7614 |
5.7096 |
5.3819 |
2.4866 |
| 2.5010 |
4.3315 |
5.1581 |
6.7769 |
5.9549 |
5.9549 |
| H12 |
3.4351 |
2.1747 |
1.0947 |
3.9360 |
3.4481 |
2.1775 |
2.9388 |
4.2099 |
4.5585 |
4.3320 |
2.5010 |
| 5.0312 |
2.9298 |
5.1258 |
5.2808 |
5.2808 |
| H13 |
2.1753 |
3.4351 |
3.9365 |
1.0953 |
2.1715 |
3.4442 |
4.5071 |
4.3120 |
2.9536 |
2.5004 |
4.3315 |
5.0312 |
| 5.5513 |
5.2389 |
3.0836 |
3.0836 |
| H14 |
5.0415 |
4.3821 |
3.0140 |
4.6493 |
3.3824 |
2.2684 |
1.0927 |
2.1869 |
3.4184 |
6.1314 |
5.1581 |
2.9298 |
5.5513 |
| 2.6442 |
4.1315 |
4.1315 |
| H15 |
5.7897 |
5.7607 |
4.7092 |
4.7752 |
3.4210 |
3.3683 |
2.1872 |
1.0918 |
2.2992 |
6.8195 |
6.7769 |
5.1258 |
5.2389 |
2.6442 |
| 2.7016 |
2.7016 |
| H16 |
4.3182 |
4.8759 |
4.4217 |
3.0248 |
2.1868 |
3.1551 |
3.1259 |
2.1813 |
1.1075 |
5.1359 |
5.9549 |
5.2808 |
3.0836 |
4.1315 |
2.7016 |
| 1.7654 |
| H17 |
4.3182 |
4.8759 |
4.4217 |
3.0248 |
2.1868 |
3.1551 |
3.1259 |
2.1813 |
1.1075 |
5.1359 |
5.9549 |
5.2808 |
3.0836 |
4.1315 |
2.7016 |
1.7654 |
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Maximum atom distance is 6.8195Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.803 |
|
C1 |
C4 |
C5 |
118.852 |
|
C2 |
C1 |
C4 |
120.649 |
|
C2 |
C3 |
C6 |
118.686 |
|
C3 |
C6 |
C5 |
120.421 |
|
C3 |
C6 |
C7 |
131.469 |
|
C4 |
C5 |
C6 |
120.589 |
|
C4 |
C5 |
C9 |
130.816 |
|
C5 |
C6 |
C7 |
108.110 |
|
C5 |
C9 |
C8 |
103.035 |
|
C6 |
C5 |
C9 |
108.595 |
|
C6 |
C7 |
C8 |
109.724 |
|
C7 |
C8 |
C9 |
110.536 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
119.552 |
|
C1 |
C4 |
H13 |
120.227 |
|
C2 |
C1 |
H10 |
119.672 |
|
C2 |
C3 |
H12 |
120.530 |
|
C3 |
C2 |
H11 |
119.645 |
|
C4 |
C1 |
H10 |
119.678 |
|
C5 |
C4 |
H13 |
120.921 |
|
C5 |
C9 |
H16 |
112.227 |
|
C5 |
C9 |
H17 |
112.227 |
|
C6 |
C3 |
H12 |
120.784 |
|
C6 |
C7 |
H14 |
124.259 |
|
C7 |
C8 |
H15 |
126.141 |
|
C8 |
C7 |
H14 |
126.018 |
|
C8 |
C9 |
H16 |
111.921 |
|
C8 |
C9 |
H17 |
111.921 |
|
C9 |
C8 |
H15 |
123.323 |
|
H16 |
C9 |
H17 |
105.695 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.