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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
QCISD/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2906 |
-0.0136 |
0.0000 |
|
2.1837 |
-0.6918 |
0.0000 |
| C2 |
-1.8637 |
-1.3488 |
0.0000 |
|
2.1883 |
0.7100 |
0.0000 |
| C3 |
-0.4978 |
-1.6640 |
0.0000 |
|
0.9856 |
1.4301 |
0.0000 |
| C4 |
-1.3579 |
1.0357 |
0.0000 |
|
0.9734 |
-1.4033 |
0.0000 |
| C5 |
0.0000 |
0.7256 |
0.0000 |
|
-0.2233 |
-0.6904 |
0.0000 |
| C6 |
0.4294 |
-0.6183 |
0.0000 |
|
-0.2184 |
0.7204 |
0.0000 |
| C7 |
1.9066 |
-0.6274 |
0.0000 |
|
-1.6211 |
1.1836 |
0.0000 |
| C8 |
2.3637 |
0.6432 |
0.0000 |
|
-2.4469 |
0.1152 |
0.0000 |
| C9 |
1.2140 |
1.6310 |
0.0000 |
|
-1.6569 |
-1.1783 |
0.0000 |
| H10 |
-3.3559 |
0.2113 |
0.0000 |
|
3.1281 |
-1.2336 |
0.0000 |
| H11 |
-2.6020 |
-2.1492 |
0.0000 |
|
3.1370 |
1.2444 |
0.0000 |
| H12 |
-0.1714 |
-2.7035 |
0.0000 |
|
0.9949 |
2.5196 |
0.0000 |
| H13 |
-1.6976 |
2.0715 |
0.0000 |
|
0.9779 |
-2.4933 |
0.0000 |
| H14 |
2.5181 |
-1.5267 |
0.0000 |
|
-1.9262 |
2.2274 |
0.0000 |
| H15 |
3.4084 |
0.9435 |
0.0000 |
|
-3.5334 |
0.1509 |
0.0000 |
| H16 |
1.2392 |
2.2861 |
0.8833 |
|
-1.8824 |
-1.7940 |
0.8833 |
| H17 |
1.2392 |
2.2861 |
-0.8833 |
|
-1.8824 |
-1.7940 |
-0.8833 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.4017 |
2.4367 |
1.4040 |
2.4069 |
2.7864 |
4.2418 |
4.7004 |
3.8713 |
1.0888 |
2.1581 |
3.4243 |
2.1678 |
5.0411 |
5.7788 |
4.3045 |
4.3045 |
| C2 |
1.4017 |
|
1.4018 |
2.4376 |
2.7887 |
2.4067 |
3.8387 |
4.6732 |
4.2838 |
2.1589 |
1.0889 |
2.1677 |
3.4243 |
4.3854 |
5.7489 |
4.8601 |
4.8601 |
| C3 |
2.4367 |
1.4018 |
| 2.8334 |
2.4409 |
1.3976 |
2.6183 |
3.6758 |
3.7131 |
3.4184 |
2.1594 |
1.0895 |
3.9234 |
3.0190 |
4.6966 |
4.4046 |
4.4046 |
| C4 |
1.4040 |
2.4376 |
2.8334 |
|
1.3928 |
2.4352 |
3.6637 |
3.7422 |
2.6399 |
2.1614 |
3.4193 |
3.9229 |
1.0900 |
4.6464 |
4.7672 |
3.0147 |
3.0147 |
| C5 |
2.4069 |
2.7887 |
2.4409 |
1.3928 |
|
1.4109 |
2.3379 |
2.3651 |
1.5144 |
3.3951 |
3.8775 |
3.4334 |
2.1663 |
3.3784 |
3.4154 |
2.1796 |
2.1796 |
| C6 |
2.7864 |
2.4067 |
1.3976 |
2.4352 |
1.4109 |
|
1.4772 |
2.3092 |
2.3821 |
3.8752 |
3.3961 |
2.1700 |
3.4291 |
2.2777 |
3.3636 |
3.1419 |
3.1419 |
| C7 |
4.2418 |
3.8387 |
2.6183 |
3.6637 |
2.3379 |
1.4772 |
|
1.3503 |
2.3622 |
5.3289 |
4.7585 |
2.9374 |
4.5027 |
1.0875 |
2.1733 |
3.1168 |
3.1168 |
| C8 |
4.7004 |
4.6732 |
3.6758 |
3.7422 |
2.3651 |
2.3092 |
1.3503 |
|
1.5157 |
5.7359 |
5.6969 |
4.1985 |
4.3051 |
2.1754 |
1.0871 |
2.1780 |
2.1780 |
| C9 |
3.8713 |
4.2838 |
3.7131 |
2.6399 |
1.5144 |
2.3821 |
2.3622 |
1.5157 |
| 4.7853 |
5.3713 |
4.5505 |
2.9447 |
3.4164 |
2.2996 |
1.1000 |
1.1000 |
| H10 |
1.0888 |
2.1589 |
3.4184 |
2.1614 |
3.3951 |
3.8752 |
5.3289 |
5.7359 |
4.7853 |
| 2.4780 |
4.3171 |
2.4920 |
6.1258 |
6.8039 |
5.1186 |
5.1186 |
| H11 |
2.1581 |
1.0889 |
2.1594 |
3.4193 |
3.8775 |
3.3961 |
4.7585 |
5.6969 |
5.3713 |
2.4780 |
| 2.4929 |
4.3165 |
5.1578 |
6.7594 |
5.9335 |
5.9335 |
| H12 |
3.4243 |
2.1677 |
1.0895 |
3.9229 |
3.4334 |
2.1700 |
2.9374 |
4.1985 |
4.5505 |
4.3171 |
2.4929 |
| 5.0129 |
2.9357 |
5.1104 |
5.2598 |
5.2598 |
| H13 |
2.1678 |
3.4243 |
3.9234 |
1.0900 |
2.1663 |
3.4291 |
4.5027 |
4.3051 |
2.9447 |
2.4920 |
4.3165 |
5.0129 |
| 5.5425 |
5.2291 |
3.0742 |
3.0742 |
| H14 |
5.0411 |
4.3854 |
3.0190 |
4.6464 |
3.3784 |
2.2777 |
1.0875 |
2.1754 |
3.4164 |
6.1258 |
5.1578 |
2.9357 |
5.5425 |
| 2.6258 |
4.1175 |
4.1175 |
| H15 |
5.7788 |
5.7489 |
4.6966 |
4.7672 |
3.4154 |
3.3636 |
2.1733 |
1.0871 |
2.2996 |
6.8039 |
6.7594 |
5.1104 |
5.2291 |
2.6258 |
| 2.6997 |
2.6997 |
| H16 |
4.3045 |
4.8601 |
4.4046 |
3.0147 |
2.1796 |
3.1419 |
3.1168 |
2.1780 |
1.1000 |
5.1186 |
5.9335 |
5.2598 |
3.0742 |
4.1175 |
2.6997 |
| 1.7666 |
| H17 |
4.3045 |
4.8601 |
4.4046 |
3.0147 |
2.1796 |
3.1419 |
3.1168 |
2.1780 |
1.1000 |
5.1186 |
5.9335 |
5.2598 |
3.0742 |
4.1175 |
2.6997 |
1.7666 |
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Maximum atom distance is 6.8039Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.726 |
|
C1 |
C4 |
C5 |
118.769 |
|
C2 |
C1 |
C4 |
120.636 |
|
C2 |
C3 |
C6 |
118.570 |
|
C3 |
C6 |
C5 |
120.715 |
|
C3 |
C6 |
C7 |
131.210 |
|
C4 |
C5 |
C6 |
120.584 |
|
C4 |
C5 |
C9 |
130.423 |
|
C5 |
C6 |
C7 |
108.075 |
|
C5 |
C9 |
C8 |
102.619 |
|
C6 |
C5 |
C9 |
108.993 |
|
C6 |
C7 |
C8 |
109.431 |
|
C7 |
C8 |
C9 |
110.882 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
119.580 |
|
C1 |
C4 |
H13 |
120.209 |
|
C2 |
C1 |
H10 |
119.656 |
|
C2 |
C3 |
H12 |
120.425 |
|
C3 |
C2 |
H11 |
119.693 |
|
C4 |
C1 |
H10 |
119.707 |
|
C5 |
C4 |
H13 |
121.022 |
|
C5 |
C9 |
H16 |
111.987 |
|
C5 |
C9 |
H17 |
111.987 |
|
C6 |
C3 |
H12 |
121.005 |
|
C6 |
C7 |
H14 |
124.569 |
|
C7 |
C8 |
H15 |
125.823 |
|
C8 |
C7 |
H14 |
126.001 |
|
C8 |
C9 |
H16 |
111.761 |
|
C8 |
C9 |
H17 |
111.761 |
|
C9 |
C8 |
H15 |
123.295 |
|
H16 |
C9 |
H17 |
106.831 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.