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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/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2905 |
-0.0155 |
0.0000 |
|
2.1824 |
-0.6952 |
0.0000 |
| C2 |
-1.8620 |
-1.3509 |
0.0000 |
|
2.1890 |
0.7072 |
0.0000 |
| C3 |
-0.4970 |
-1.6663 |
0.0000 |
|
0.9890 |
1.4301 |
0.0000 |
| C4 |
-1.3583 |
1.0351 |
0.0000 |
|
0.9706 |
-1.4051 |
0.0000 |
| C5 |
0.0000 |
0.7289 |
0.0000 |
|
-0.2259 |
-0.6930 |
0.0000 |
| C6 |
0.4356 |
-0.6203 |
0.0000 |
|
-0.2219 |
0.7248 |
0.0000 |
| C7 |
1.9004 |
-0.6252 |
0.0000 |
|
-1.6130 |
1.1835 |
0.0000 |
| C8 |
2.3623 |
0.6481 |
0.0000 |
|
-2.4468 |
0.1160 |
0.0000 |
| C9 |
1.2143 |
1.6276 |
0.0000 |
|
-1.6590 |
-1.1710 |
0.0000 |
| H10 |
-3.3608 |
0.2096 |
0.0000 |
|
3.1303 |
-1.2410 |
0.0000 |
| H11 |
-2.6036 |
-2.1551 |
0.0000 |
|
3.1434 |
1.2420 |
0.0000 |
| H12 |
-0.1692 |
-2.7105 |
0.0000 |
|
1.0010 |
2.5245 |
0.0000 |
| H13 |
-1.7014 |
2.0749 |
0.0000 |
|
0.9744 |
-2.5001 |
0.0000 |
| H14 |
2.5140 |
-1.5291 |
0.0000 |
|
-1.9162 |
2.2331 |
0.0000 |
| H15 |
3.4105 |
0.9523 |
0.0000 |
|
-3.5377 |
0.1518 |
0.0000 |
| H16 |
1.2409 |
2.2944 |
0.8821 |
|
-1.8910 |
-1.7968 |
0.8821 |
| H17 |
1.2409 |
2.2944 |
-0.8821 |
|
-1.8910 |
-1.7968 |
-0.8821 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.4025 |
2.4375 |
1.4045 |
2.4084 |
2.7924 |
4.2350 |
4.6998 |
3.8708 |
1.0938 |
2.1624 |
3.4297 |
2.1718 |
5.0372 |
5.7825 |
4.3109 |
4.3109 |
| C2 |
1.4025 |
|
1.4009 |
2.4386 |
2.7915 |
2.4110 |
3.8317 |
4.6734 |
4.2819 |
2.1637 |
1.0939 |
2.1712 |
3.4296 |
4.3796 |
5.7536 |
4.8677 |
4.8677 |
| C3 |
2.4375 |
1.4009 |
| 2.8353 |
2.4462 |
1.4014 |
2.6137 |
3.6786 |
3.7119 |
3.4235 |
2.1625 |
1.0944 |
3.9303 |
3.0141 |
4.7038 |
4.4142 |
4.4142 |
| C4 |
1.4045 |
2.4386 |
2.8353 |
|
1.3924 |
2.4410 |
3.6573 |
3.7407 |
2.6400 |
2.1659 |
3.4246 |
3.9298 |
1.0950 |
4.6443 |
4.7696 |
3.0199 |
3.0199 |
| C5 |
2.4084 |
2.7915 |
2.4462 |
1.3924 |
|
1.4178 |
2.3335 |
2.3637 |
1.5107 |
3.4007 |
3.8854 |
3.4435 |
2.1694 |
3.3792 |
3.4178 |
2.1837 |
2.1837 |
| C6 |
2.7924 |
2.4110 |
1.4014 |
2.4410 |
1.4178 |
|
1.4648 |
2.3067 |
2.3789 |
3.8861 |
3.4048 |
2.1759 |
3.4396 |
2.2683 |
3.3650 |
3.1500 |
3.1500 |
| C7 |
4.2350 |
3.8317 |
2.6137 |
3.6573 |
2.3335 |
1.4648 |
|
1.3545 |
2.3549 |
5.3270 |
4.7567 |
2.9379 |
4.5015 |
1.0925 |
2.1838 |
3.1205 |
3.1205 |
| C8 |
4.6998 |
4.6734 |
3.6786 |
3.7407 |
2.3637 |
2.3067 |
1.3545 |
|
1.5091 |
5.7399 |
5.7025 |
4.2058 |
4.3069 |
2.1825 |
1.0915 |
2.1785 |
2.1785 |
| C9 |
3.8708 |
4.2819 |
3.7119 |
2.6400 |
1.5107 |
2.3789 |
2.3549 |
1.5091 |
| 4.7898 |
5.3745 |
4.5533 |
2.9498 |
3.4138 |
2.2977 |
1.1061 |
1.1061 |
| H10 |
1.0938 |
2.1637 |
3.4235 |
2.1659 |
3.4007 |
3.8861 |
5.3270 |
5.7399 |
4.7898 |
| 2.4830 |
4.3259 |
2.4966 |
6.1267 |
6.8119 |
5.1284 |
5.1284 |
| H11 |
2.1624 |
1.0939 |
2.1625 |
3.4246 |
3.8854 |
3.4048 |
4.7567 |
5.7025 |
5.3745 |
2.4830 |
| 2.4969 |
4.3252 |
5.1557 |
6.7695 |
5.9461 |
5.9461 |
| H12 |
3.4297 |
2.1712 |
1.0944 |
3.9298 |
3.4435 |
2.1759 |
2.9379 |
4.2058 |
4.5533 |
4.3259 |
2.4969 |
| 5.0247 |
2.9317 |
5.1215 |
5.2740 |
5.2740 |
| H13 |
2.1718 |
3.4296 |
3.9303 |
1.0950 |
2.1694 |
3.4396 |
4.5015 |
4.3069 |
2.9498 |
2.4966 |
4.3252 |
5.0247 |
| 5.5460 |
5.2337 |
3.0795 |
3.0795 |
| H14 |
5.0372 |
4.3796 |
3.0141 |
4.6443 |
3.3792 |
2.2683 |
1.0925 |
2.1825 |
3.4138 |
6.1267 |
5.1557 |
2.9317 |
5.5460 |
| 2.6384 |
4.1253 |
4.1253 |
| H15 |
5.7825 |
5.7536 |
4.7038 |
4.7696 |
3.4178 |
3.3650 |
2.1838 |
1.0915 |
2.2977 |
6.8119 |
6.7695 |
5.1215 |
5.2337 |
2.6384 |
| 2.6994 |
2.6994 |
| H16 |
4.3109 |
4.8677 |
4.4142 |
3.0199 |
2.1837 |
3.1500 |
3.1205 |
2.1785 |
1.1061 |
5.1284 |
5.9461 |
5.2740 |
3.0795 |
4.1253 |
2.6994 |
| 1.7642 |
| H17 |
4.3109 |
4.8677 |
4.4142 |
3.0199 |
2.1837 |
3.1500 |
3.1205 |
2.1785 |
1.1061 |
5.1284 |
5.9461 |
5.2740 |
3.0795 |
4.1253 |
2.6994 |
1.7642 |
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Maximum atom distance is 6.8119Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.797 |
|
C1 |
C4 |
C5 |
118.880 |
|
C2 |
C1 |
C4 |
120.630 |
|
C2 |
C3 |
C6 |
118.714 |
|
C3 |
C6 |
C5 |
120.384 |
|
C3 |
C6 |
C7 |
131.532 |
|
C4 |
C5 |
C6 |
120.595 |
|
C4 |
C5 |
C9 |
130.794 |
|
C5 |
C6 |
C7 |
108.085 |
|
C5 |
C9 |
C8 |
103.025 |
|
C6 |
C5 |
C9 |
108.611 |
|
C6 |
C7 |
C8 |
109.748 |
|
C7 |
C8 |
C9 |
110.532 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
119.532 |
|
C1 |
C4 |
H13 |
120.162 |
|
C2 |
C1 |
H10 |
119.665 |
|
C2 |
C3 |
H12 |
120.438 |
|
C3 |
C2 |
H11 |
119.671 |
|
C4 |
C1 |
H10 |
119.705 |
|
C5 |
C4 |
H13 |
120.958 |
|
C5 |
C9 |
H16 |
112.209 |
|
C5 |
C9 |
H17 |
112.209 |
|
C6 |
C3 |
H12 |
120.847 |
|
C6 |
C7 |
H14 |
124.358 |
|
C7 |
C8 |
H15 |
126.121 |
|
C8 |
C7 |
H14 |
125.894 |
|
C8 |
C9 |
H16 |
111.901 |
|
C8 |
C9 |
H17 |
111.901 |
|
C9 |
C8 |
H15 |
123.347 |
|
H16 |
C9 |
H17 |
105.778 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.