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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
HF/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2758 |
-0.0040 |
0.0000 |
|
2.1761 |
-0.6665 |
0.0000 |
| C2 |
-1.8588 |
-1.3289 |
0.0000 |
|
2.1677 |
0.7225 |
0.0000 |
| C3 |
-0.5045 |
-1.6461 |
0.0000 |
|
0.9669 |
1.4245 |
0.0000 |
| C4 |
-1.3446 |
1.0324 |
0.0000 |
|
0.9809 |
-1.3826 |
0.0000 |
| C5 |
0.0000 |
0.7205 |
0.0000 |
|
-0.2122 |
-0.6886 |
0.0000 |
| C6 |
0.4202 |
-0.6154 |
0.0000 |
|
-0.2203 |
0.7118 |
0.0000 |
| C7 |
1.8927 |
-0.6316 |
0.0000 |
|
-1.6227 |
1.1610 |
0.0000 |
| C8 |
2.3547 |
0.6195 |
0.0000 |
|
-2.4327 |
0.1014 |
0.0000 |
| C9 |
1.2176 |
1.6190 |
0.0000 |
|
-1.6404 |
-1.1886 |
0.0000 |
| H10 |
-3.3248 |
0.2232 |
0.0000 |
|
3.1116 |
-1.1925 |
0.0000 |
| H11 |
-2.5895 |
-2.1151 |
0.0000 |
|
3.0976 |
1.2586 |
0.0000 |
| H12 |
-0.1874 |
-2.6720 |
0.0000 |
|
0.9660 |
2.4983 |
0.0000 |
| H13 |
-1.6755 |
2.0543 |
0.0000 |
|
0.9962 |
-2.4567 |
0.0000 |
| H14 |
2.4853 |
-1.5238 |
0.0000 |
|
-1.9263 |
2.1882 |
0.0000 |
| H15 |
3.3851 |
0.9111 |
0.0000 |
|
-3.5033 |
0.1263 |
0.0000 |
| H16 |
1.2492 |
2.2646 |
0.8738 |
|
-1.8607 |
-1.7963 |
0.8738 |
| H17 |
1.2492 |
2.2646 |
-0.8738 |
|
-1.8607 |
-1.7963 |
-0.8738 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.3890 |
2.4154 |
1.3933 |
2.3884 |
2.7644 |
4.2155 |
4.6723 |
3.8520 |
1.0733 |
2.1343 |
3.3882 |
2.1441 |
4.9978 |
5.7344 |
4.2820 |
4.2820 |
| C2 |
1.3890 |
|
1.3910 |
2.4166 |
2.7668 |
2.3880 |
3.8157 |
4.6422 |
4.2608 |
2.1350 |
1.0734 |
2.1442 |
3.3882 |
4.3485 |
5.7023 |
4.8308 |
4.8308 |
| C3 |
2.4154 |
1.3910 |
| 2.8071 |
2.4198 |
1.3846 |
2.6030 |
3.6480 |
3.6914 |
3.3835 |
2.1372 |
1.0738 |
3.8813 |
2.9923 |
4.6549 |
4.3740 |
4.3740 |
| C4 |
1.3933 |
2.4166 |
2.8071 |
|
1.3803 |
2.4144 |
3.6398 |
3.7222 |
2.6285 |
2.1392 |
3.3847 |
3.8809 |
1.0742 |
4.6046 |
4.7313 |
3.0016 |
3.0016 |
| C5 |
2.3884 |
2.7668 |
2.4198 |
1.3803 |
|
1.4004 |
2.3260 |
2.3568 |
1.5132 |
3.3618 |
3.8401 |
3.3977 |
2.1416 |
3.3487 |
3.3905 |
2.1698 |
2.1698 |
| C6 |
2.7644 |
2.3880 |
1.3846 |
2.4144 |
1.4004 |
|
1.4726 |
2.2951 |
2.3724 |
3.8377 |
3.3627 |
2.1444 |
3.3940 |
2.2561 |
3.3348 |
3.1217 |
3.1217 |
| C7 |
4.2155 |
3.8157 |
2.6030 |
3.6398 |
2.3260 |
1.4726 |
|
1.3337 |
2.3496 |
5.2870 |
4.7213 |
2.9137 |
4.4661 |
1.0711 |
2.1464 |
3.0928 |
3.0928 |
| C8 |
4.6723 |
4.6422 |
3.6480 |
3.7222 |
2.3568 |
2.2951 |
1.3337 |
|
1.5139 |
5.6933 |
5.6501 |
4.1588 |
4.2780 |
2.1473 |
1.0709 |
2.1661 |
2.1661 |
| C9 |
3.8520 |
4.2608 |
3.6914 |
2.6285 |
1.5132 |
2.3724 |
2.3496 |
1.5139 |
| 4.7520 |
5.3327 |
4.5151 |
2.9257 |
3.3888 |
2.2802 |
1.0869 |
1.0869 |
| H10 |
1.0733 |
2.1350 |
3.3835 |
2.1392 |
3.3618 |
3.8377 |
5.2870 |
5.6933 |
4.7520 |
| 2.4511 |
4.2691 |
2.4644 |
6.0671 |
6.7451 |
5.0845 |
5.0845 |
| H11 |
2.1343 |
1.0734 |
2.1372 |
3.3847 |
3.8401 |
3.3627 |
4.7213 |
5.6501 |
5.3327 |
2.4511 |
| 2.4659 |
4.2685 |
5.1092 |
6.6974 |
5.8891 |
5.8891 |
| H12 |
3.3882 |
2.1442 |
1.0738 |
3.8809 |
3.3977 |
2.1444 |
2.9137 |
4.1588 |
4.5151 |
4.2691 |
2.4659 |
| 4.9550 |
2.9089 |
5.0597 |
5.2151 |
5.2151 |
| H13 |
2.1441 |
3.3882 |
3.8813 |
1.0742 |
2.1416 |
3.3940 |
4.4661 |
4.2780 |
2.9257 |
2.4644 |
4.2685 |
4.9550 |
| 5.4878 |
5.1882 |
3.0597 |
3.0597 |
| H14 |
4.9978 |
4.3485 |
2.9923 |
4.6046 |
3.3487 |
2.2561 |
1.0711 |
2.1473 |
3.3888 |
6.0671 |
5.1092 |
2.9089 |
5.4878 |
| 2.5958 |
4.0796 |
4.0796 |
| H15 |
5.7344 |
5.7023 |
4.6549 |
4.7313 |
3.3905 |
3.3348 |
2.1464 |
1.0709 |
2.2802 |
6.7451 |
6.6974 |
5.0597 |
5.1882 |
2.5958 |
| 2.6754 |
2.6754 |
| H16 |
4.2820 |
4.8308 |
4.3740 |
3.0016 |
2.1698 |
3.1217 |
3.0928 |
2.1661 |
1.0869 |
5.0845 |
5.8891 |
5.2151 |
3.0597 |
4.0796 |
2.6754 |
| 1.7476 |
| H17 |
4.2820 |
4.8308 |
4.3740 |
3.0016 |
2.1698 |
3.1217 |
3.0928 |
2.1661 |
1.0869 |
5.0845 |
5.8891 |
5.2151 |
3.0597 |
4.0796 |
2.6754 |
1.7476 |
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Maximum atom distance is 6.7451Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.652 |
|
C1 |
C4 |
C5 |
118.886 |
|
C2 |
C1 |
C4 |
120.586 |
|
C2 |
C3 |
C6 |
118.715 |
|
C3 |
C6 |
C5 |
120.646 |
|
C3 |
C6 |
C7 |
131.266 |
|
C4 |
C5 |
C6 |
120.515 |
|
C4 |
C5 |
C9 |
130.521 |
|
C5 |
C6 |
C7 |
108.088 |
|
C5 |
C9 |
C8 |
102.262 |
|
C6 |
C5 |
C9 |
108.964 |
|
C6 |
C7 |
C8 |
109.638 |
|
C7 |
C8 |
C9 |
111.047 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
119.623 |
|
C1 |
C4 |
H13 |
120.114 |
|
C2 |
C1 |
H10 |
119.690 |
|
C2 |
C3 |
H12 |
120.357 |
|
C3 |
C2 |
H11 |
119.725 |
|
C4 |
C1 |
H10 |
119.724 |
|
C5 |
C4 |
H13 |
121.000 |
|
C5 |
C9 |
H16 |
112.090 |
|
C5 |
C9 |
H17 |
112.090 |
|
C6 |
C3 |
H12 |
120.928 |
|
C6 |
C7 |
H14 |
124.225 |
|
C7 |
C8 |
H15 |
126.066 |
|
C8 |
C7 |
H14 |
126.137 |
|
C8 |
C9 |
H16 |
111.737 |
|
C8 |
C9 |
H17 |
111.737 |
|
C9 |
C8 |
H15 |
122.887 |
|
H16 |
C9 |
H17 |
107.015 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.