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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
B3LYP/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2924 |
-0.0089 |
0.0000 |
|
2.1896 |
-0.6791 |
0.0000 |
| C2 |
-1.8678 |
-1.3454 |
0.0000 |
|
2.1853 |
0.7232 |
0.0000 |
| C3 |
-0.5025 |
-1.6634 |
0.0000 |
|
0.9783 |
1.4361 |
0.0000 |
| C4 |
-1.3568 |
1.0395 |
0.0000 |
|
0.9825 |
-1.3986 |
0.0000 |
| C5 |
0.0000 |
0.7298 |
0.0000 |
|
-0.2189 |
-0.6962 |
0.0000 |
| C6 |
0.4308 |
-0.6217 |
0.0000 |
|
-0.2245 |
0.7223 |
0.0000 |
| C7 |
1.9012 |
-0.6338 |
0.0000 |
|
-1.6235 |
1.1749 |
0.0000 |
| C8 |
2.3687 |
0.6357 |
0.0000 |
|
-2.4503 |
0.1040 |
0.0000 |
| C9 |
1.2217 |
1.6302 |
0.0000 |
|
-1.6544 |
-1.1887 |
0.0000 |
| H10 |
-3.3541 |
0.2177 |
0.0000 |
|
3.1344 |
-1.2136 |
0.0000 |
| H11 |
-2.6053 |
-2.1421 |
0.0000 |
|
3.1279 |
1.2620 |
0.0000 |
| H12 |
-0.1796 |
-2.7002 |
0.0000 |
|
0.9812 |
2.5220 |
0.0000 |
| H13 |
-1.6945 |
2.0721 |
0.0000 |
|
0.9950 |
-2.4850 |
0.0000 |
| H14 |
2.5021 |
-1.5352 |
0.0000 |
|
-1.9265 |
2.2150 |
0.0000 |
| H15 |
3.4096 |
0.9340 |
0.0000 |
|
-3.5328 |
0.1316 |
0.0000 |
| H16 |
1.2522 |
2.2907 |
0.8794 |
|
-1.8816 |
-1.8096 |
0.8794 |
| H17 |
1.2522 |
2.2907 |
-0.8794 |
|
-1.8816 |
-1.8096 |
-0.8794 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.4023 |
2.4374 |
1.4052 |
2.4085 |
2.7913 |
4.2399 |
4.7055 |
3.8776 |
1.0855 |
2.1560 |
3.4216 |
2.1652 |
5.0316 |
5.7795 |
4.3158 |
4.3158 |
| C2 |
1.4023 |
|
1.4018 |
2.4390 |
2.7919 |
2.4098 |
3.8355 |
4.6768 |
4.2894 |
2.1569 |
1.0857 |
2.1646 |
3.4219 |
4.3740 |
5.7486 |
4.8712 |
4.8712 |
| C3 |
2.4374 |
1.4018 |
| 2.8347 |
2.4454 |
1.3986 |
2.6149 |
3.6783 |
3.7176 |
3.4161 |
2.1566 |
1.0859 |
3.9211 |
3.0074 |
4.6959 |
4.4144 |
4.4144 |
| C4 |
1.4052 |
2.4390 |
2.8347 |
|
1.3916 |
2.4403 |
3.6625 |
3.7472 |
2.6453 |
2.1598 |
3.4178 |
3.9206 |
1.0864 |
4.6389 |
4.7676 |
3.0242 |
3.0242 |
| C5 |
2.4085 |
2.7919 |
2.4454 |
1.3916 |
|
1.4185 |
2.3396 |
2.3705 |
1.5177 |
3.3930 |
3.8776 |
3.4347 |
2.1617 |
3.3750 |
3.4157 |
2.1858 |
2.1858 |
| C6 |
2.7913 |
2.4098 |
1.3986 |
2.4403 |
1.4185 |
|
1.4704 |
2.3101 |
2.3868 |
3.8768 |
3.3955 |
2.1662 |
3.4313 |
2.2638 |
3.3606 |
3.1512 |
3.1512 |
| C7 |
4.2399 |
3.8355 |
2.6149 |
3.6625 |
2.3396 |
1.4704 |
|
1.3529 |
2.3638 |
5.3238 |
4.7522 |
2.9325 |
4.5001 |
1.0833 |
2.1757 |
3.1220 |
3.1220 |
| C8 |
4.7055 |
4.6768 |
3.6783 |
3.7472 |
2.3705 |
2.3101 |
1.3529 |
|
1.5180 |
5.7380 |
5.6971 |
4.1979 |
4.3096 |
2.1750 |
1.0829 |
2.1814 |
2.1814 |
| C9 |
3.8776 |
4.2894 |
3.7176 |
2.6453 |
1.5177 |
2.3868 |
2.3638 |
1.5180 |
| 4.7889 |
5.3737 |
4.5515 |
2.9496 |
3.4145 |
2.2960 |
1.1003 |
1.1003 |
| H10 |
1.0855 |
2.1569 |
3.4161 |
2.1598 |
3.3930 |
3.8768 |
5.3238 |
5.7380 |
4.7889 |
| 2.4757 |
4.3117 |
2.4886 |
6.1129 |
6.8015 |
5.1273 |
5.1273 |
| H11 |
2.1560 |
1.0857 |
2.1566 |
3.4178 |
3.8776 |
3.3955 |
4.7522 |
5.6971 |
5.3737 |
2.4757 |
| 2.4891 |
4.3115 |
5.1434 |
6.7559 |
5.9417 |
5.9417 |
| H12 |
3.4216 |
2.1646 |
1.0859 |
3.9206 |
3.4347 |
2.1662 |
2.9325 |
4.1979 |
4.5515 |
4.3117 |
2.4891 |
| 5.0070 |
2.9238 |
5.1079 |
5.2661 |
5.2661 |
| H13 |
2.1652 |
3.4219 |
3.9211 |
1.0864 |
2.1617 |
3.4313 |
4.5001 |
4.3096 |
2.9496 |
2.4886 |
4.3115 |
5.0070 |
| 5.5339 |
5.2295 |
3.0830 |
3.0830 |
| H14 |
5.0316 |
4.3740 |
3.0074 |
4.6389 |
3.3750 |
2.2638 |
1.0833 |
2.1750 |
3.4145 |
6.1129 |
5.1434 |
2.9238 |
5.5339 |
| 2.6307 |
4.1198 |
4.1198 |
| H15 |
5.7795 |
5.7486 |
4.6959 |
4.7676 |
3.4157 |
3.3606 |
2.1757 |
1.0829 |
2.2960 |
6.8015 |
6.7559 |
5.1079 |
5.2295 |
2.6307 |
| 2.6960 |
2.6960 |
| H16 |
4.3158 |
4.8712 |
4.4144 |
3.0242 |
2.1858 |
3.1512 |
3.1220 |
2.1814 |
1.1003 |
5.1273 |
5.9417 |
5.2661 |
3.0830 |
4.1198 |
2.6960 |
| 1.7589 |
| H17 |
4.3158 |
4.8712 |
4.4144 |
3.0242 |
2.1858 |
3.1512 |
3.1220 |
2.1814 |
1.1003 |
5.1273 |
5.9417 |
5.2661 |
3.0830 |
4.1198 |
2.6960 |
1.7589 |
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Maximum atom distance is 6.8015Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.740 |
|
C1 |
C4 |
C5 |
118.891 |
|
C2 |
C1 |
C4 |
120.624 |
|
C2 |
C3 |
C6 |
118.748 |
|
C3 |
C6 |
C5 |
120.459 |
|
C3 |
C6 |
C7 |
131.389 |
|
C4 |
C5 |
C6 |
120.537 |
|
C4 |
C5 |
C9 |
130.754 |
|
C5 |
C6 |
C7 |
108.151 |
|
C5 |
C9 |
C8 |
102.685 |
|
C6 |
C5 |
C9 |
108.708 |
|
C6 |
C7 |
C8 |
109.744 |
|
C7 |
C8 |
C9 |
110.711 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
119.581 |
|
C1 |
C4 |
H13 |
120.139 |
|
C2 |
C1 |
H10 |
119.673 |
|
C2 |
C3 |
H12 |
120.412 |
|
C3 |
C2 |
H11 |
119.679 |
|
C4 |
C1 |
H10 |
119.703 |
|
C5 |
C4 |
H13 |
120.970 |
|
C5 |
C9 |
H16 |
112.238 |
|
C5 |
C9 |
H17 |
112.238 |
|
C6 |
C3 |
H12 |
120.839 |
|
C6 |
C7 |
H14 |
124.164 |
|
C7 |
C8 |
H15 |
126.206 |
|
C8 |
C7 |
H14 |
126.092 |
|
C8 |
C9 |
H16 |
111.857 |
|
C8 |
C9 |
H17 |
111.857 |
|
C9 |
C8 |
H15 |
123.084 |
|
H16 |
C9 |
H17 |
106.126 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.