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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 |
-2.3011 |
-0.0135 |
0.0000 |
|
2.1965 |
-0.6860 |
0.0000 |
| C2 |
-1.8715 |
-1.3557 |
0.0000 |
|
2.1949 |
0.7233 |
0.0000 |
| C3 |
-0.4999 |
-1.6735 |
0.0000 |
|
0.9845 |
1.4427 |
0.0000 |
| C4 |
-1.3638 |
1.0421 |
0.0000 |
|
0.9829 |
-1.4070 |
0.0000 |
| C5 |
0.0000 |
0.7336 |
0.0000 |
|
-0.2228 |
-0.6989 |
0.0000 |
| C6 |
0.4369 |
-0.6248 |
0.0000 |
|
-0.2265 |
0.7279 |
0.0000 |
| C7 |
1.9080 |
-0.6327 |
0.0000 |
|
-1.6257 |
1.1823 |
0.0000 |
| C8 |
2.3745 |
0.6481 |
0.0000 |
|
-2.4591 |
0.1037 |
0.0000 |
| C9 |
1.2213 |
1.6367 |
0.0000 |
|
-1.6607 |
-1.1885 |
0.0000 |
| H10 |
-3.3713 |
0.2124 |
0.0000 |
|
3.1476 |
-1.2263 |
0.0000 |
| H11 |
-2.6134 |
-2.1597 |
0.0000 |
|
3.1459 |
1.2640 |
0.0000 |
| H12 |
-0.1723 |
-2.7175 |
0.0000 |
|
0.9895 |
2.5368 |
0.0000 |
| H13 |
-1.7060 |
2.0820 |
0.0000 |
|
0.9931 |
-2.5017 |
0.0000 |
| H14 |
2.5165 |
-1.5388 |
0.0000 |
|
-1.9303 |
2.2304 |
0.0000 |
| H15 |
3.4220 |
0.9532 |
0.0000 |
|
-3.5499 |
0.1311 |
0.0000 |
| H16 |
1.2489 |
2.3035 |
0.8852 |
|
-1.8895 |
-1.8154 |
0.8852 |
| H17 |
1.2489 |
2.3035 |
-0.8852 |
|
-1.8895 |
-1.8154 |
-0.8852 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.4093 |
2.4495 |
1.4116 |
2.4193 |
2.8054 |
4.2544 |
4.7221 |
3.8898 |
1.0938 |
2.1688 |
3.4414 |
2.1783 |
5.0533 |
5.8041 |
4.3307 |
4.3307 |
| C2 |
1.4093 |
|
1.4080 |
2.4509 |
2.8050 |
2.4213 |
3.8481 |
4.6951 |
4.3036 |
2.1699 |
1.0940 |
2.1776 |
3.4417 |
4.3919 |
5.7752 |
4.8899 |
4.8899 |
| C3 |
2.4495 |
1.4080 |
| 2.8497 |
2.4585 |
1.4062 |
2.6232 |
3.6948 |
3.7310 |
3.4354 |
2.1687 |
1.0942 |
3.9444 |
3.0194 |
4.7202 |
4.4338 |
4.4338 |
| C4 |
1.4116 |
2.4509 |
2.8497 |
|
1.3982 |
2.4537 |
3.6755 |
3.7590 |
2.6527 |
2.1722 |
3.4370 |
3.9439 |
1.0948 |
4.6603 |
4.7866 |
3.0333 |
3.0333 |
| C5 |
2.4193 |
2.8050 |
2.4585 |
1.3982 |
|
1.4269 |
2.3468 |
2.3760 |
1.5190 |
3.4114 |
3.8989 |
3.4554 |
2.1745 |
3.3907 |
3.4290 |
2.1927 |
2.1927 |
| C6 |
2.8054 |
2.4213 |
1.4062 |
2.4537 |
1.4269 |
|
1.4712 |
2.3183 |
2.3937 |
3.8991 |
3.4147 |
2.1796 |
3.4523 |
2.2717 |
3.3765 |
3.1651 |
3.1651 |
| C7 |
4.2544 |
3.8481 |
2.6232 |
3.6755 |
2.3468 |
1.4712 |
|
1.3631 |
2.3711 |
5.3465 |
4.7723 |
2.9452 |
4.5200 |
1.0915 |
2.1926 |
3.1368 |
3.1368 |
| C8 |
4.7221 |
4.6951 |
3.6948 |
3.7590 |
2.3760 |
2.3183 |
1.3631 |
|
1.5189 |
5.7623 |
5.7239 |
4.2206 |
4.3251 |
2.1915 |
1.0910 |
2.1888 |
2.1888 |
| C9 |
3.8898 |
4.3036 |
3.7310 |
2.6527 |
1.5190 |
2.3937 |
2.3711 |
1.5189 |
| 4.8085 |
5.3961 |
4.5718 |
2.9610 |
3.4295 |
2.3043 |
1.1086 |
1.1086 |
| H10 |
1.0938 |
2.1699 |
3.4354 |
2.1722 |
3.4114 |
3.8991 |
5.3465 |
5.7623 |
4.8085 |
| 2.4903 |
4.3380 |
2.5037 |
6.1428 |
6.8336 |
5.1481 |
5.1481 |
| H11 |
2.1688 |
1.0940 |
2.1687 |
3.4370 |
3.8989 |
3.4147 |
4.7723 |
5.7239 |
5.3961 |
2.4903 |
| 2.5040 |
4.3377 |
5.1673 |
6.7909 |
5.9684 |
5.9684 |
| H12 |
3.4414 |
2.1776 |
1.0942 |
3.9439 |
3.4554 |
2.1796 |
2.9452 |
4.2206 |
4.5718 |
4.3380 |
2.5040 |
| 5.0386 |
2.9358 |
5.1374 |
5.2928 |
5.2928 |
| H13 |
2.1783 |
3.4417 |
3.9444 |
1.0948 |
2.1745 |
3.4523 |
4.5200 |
4.3251 |
2.9610 |
2.5037 |
4.3377 |
5.0386 |
| 5.5624 |
5.2507 |
3.0926 |
3.0926 |
| H14 |
5.0533 |
4.3919 |
3.0194 |
4.6603 |
3.3907 |
2.2717 |
1.0915 |
2.1915 |
3.4295 |
6.1428 |
5.1673 |
2.9358 |
5.5624 |
| 2.6514 |
4.1417 |
4.1417 |
| H15 |
5.8041 |
5.7752 |
4.7202 |
4.7866 |
3.4290 |
3.3765 |
2.1926 |
1.0910 |
2.3043 |
6.8336 |
6.7909 |
5.1374 |
5.2507 |
2.6514 |
| 2.7072 |
2.7072 |
| H16 |
4.3307 |
4.8899 |
4.4338 |
3.0333 |
2.1927 |
3.1651 |
3.1368 |
2.1888 |
1.1086 |
5.1481 |
5.9684 |
5.2928 |
3.0926 |
4.1417 |
2.7072 |
| 1.7704 |
| H17 |
4.3307 |
4.8899 |
4.4338 |
3.0333 |
2.1927 |
3.1651 |
3.1368 |
2.1888 |
1.1086 |
5.1481 |
5.9684 |
5.2928 |
3.0926 |
4.1417 |
2.7072 |
1.7704 |
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Maximum atom distance is 6.8336Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.791 |
|
C1 |
C4 |
C5 |
118.859 |
|
C2 |
C1 |
C4 |
120.650 |
|
C2 |
C3 |
C6 |
118.727 |
|
C3 |
C6 |
C5 |
120.400 |
|
C3 |
C6 |
C7 |
131.462 |
|
C4 |
C5 |
C6 |
120.573 |
|
C4 |
C5 |
C9 |
130.773 |
|
C5 |
C6 |
C7 |
108.138 |
|
C5 |
C9 |
C8 |
102.910 |
|
C6 |
C5 |
C9 |
108.653 |
|
C6 |
C7 |
C8 |
109.702 |
|
C7 |
C8 |
C9 |
110.597 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
119.556 |
|
C1 |
C4 |
H13 |
120.182 |
|
C2 |
C1 |
H10 |
119.666 |
|
C2 |
C3 |
H12 |
120.465 |
|
C3 |
C2 |
H11 |
119.652 |
|
C4 |
C1 |
H10 |
119.684 |
|
C5 |
C4 |
H13 |
120.960 |
|
C5 |
C9 |
H16 |
112.186 |
|
C5 |
C9 |
H17 |
112.186 |
|
C6 |
C3 |
H12 |
120.809 |
|
C6 |
C7 |
H14 |
124.195 |
|
C7 |
C8 |
H15 |
126.252 |
|
C8 |
C7 |
H14 |
126.103 |
|
C8 |
C9 |
H16 |
111.877 |
|
C8 |
C9 |
H17 |
111.877 |
|
C9 |
C8 |
H15 |
123.151 |
|
H16 |
C9 |
H17 |
105.974 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.