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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(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2690 |
-0.0010 |
0.0000 |
|
2.1612 |
-0.6909 |
0.0000 |
| C2 |
-1.8554 |
-1.3215 |
0.0000 |
|
2.1700 |
0.6928 |
0.0000 |
| C3 |
-0.5058 |
-1.6405 |
0.0000 |
|
0.9819 |
1.4081 |
0.0000 |
| C4 |
-1.3391 |
1.0309 |
0.0000 |
|
0.9609 |
-1.3901 |
0.0000 |
| C5 |
0.0000 |
0.7177 |
0.0000 |
|
-0.2189 |
-0.6835 |
0.0000 |
| C6 |
0.4161 |
-0.6134 |
0.0000 |
|
-0.2092 |
0.7110 |
0.0000 |
| C7 |
1.8883 |
-0.6303 |
0.0000 |
|
-1.6062 |
1.1761 |
0.0000 |
| C8 |
2.3482 |
0.6120 |
0.0000 |
|
-2.4229 |
0.1333 |
0.0000 |
| C9 |
1.2168 |
1.6123 |
0.0000 |
|
-1.6505 |
-1.1645 |
0.0000 |
| H10 |
-3.3199 |
0.2280 |
0.0000 |
|
3.0923 |
-1.2295 |
0.0000 |
| H11 |
-2.5893 |
-2.1081 |
0.0000 |
|
3.1088 |
1.2181 |
0.0000 |
| H12 |
-0.1890 |
-2.6689 |
0.0000 |
|
0.9939 |
2.4842 |
0.0000 |
| H13 |
-1.6689 |
2.0556 |
0.0000 |
|
0.9626 |
-2.4667 |
0.0000 |
| H14 |
2.4820 |
-1.5254 |
0.0000 |
|
-1.8986 |
2.2096 |
0.0000 |
| H15 |
3.3823 |
0.9010 |
0.0000 |
|
-3.4959 |
0.1733 |
0.0000 |
| H16 |
1.2511 |
2.2605 |
0.8737 |
|
-1.8809 |
-1.7713 |
0.8737 |
| H17 |
1.2511 |
2.2605 |
-0.8737 |
|
-1.8809 |
-1.7713 |
-0.8737 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.3837 |
2.4077 |
1.3891 |
2.3801 |
2.7540 |
4.2047 |
4.6577 |
3.8410 |
1.0756 |
2.1312 |
3.3829 |
2.1424 |
4.9896 |
5.7228 |
4.2742 |
4.2742 |
| C2 |
1.3837 |
|
1.3868 |
2.4084 |
2.7570 |
2.3793 |
3.8070 |
4.6269 |
4.2480 |
2.1321 |
1.0758 |
2.1430 |
3.3823 |
4.3422 |
5.6897 |
4.8213 |
4.8213 |
| C3 |
2.4077 |
1.3868 |
| 2.7983 |
2.4118 |
1.3801 |
2.5985 |
3.6357 |
3.6808 |
3.3780 |
2.1353 |
1.0761 |
3.8749 |
2.9900 |
4.6450 |
4.3667 |
4.3667 |
| C4 |
1.3891 |
2.4084 |
2.7983 |
|
1.3752 |
2.4050 |
3.6298 |
3.7110 |
2.6212 |
2.1374 |
3.3788 |
3.8744 |
1.0766 |
4.5973 |
4.7231 |
2.9974 |
2.9974 |
| C5 |
2.3801 |
2.7570 |
2.4118 |
1.3752 |
|
1.3946 |
2.3201 |
2.3505 |
1.5103 |
3.3558 |
3.8327 |
3.3919 |
2.1390 |
3.3454 |
3.3872 |
2.1700 |
2.1700 |
| C6 |
2.7540 |
2.3793 |
1.3801 |
2.4050 |
1.3946 |
|
1.4724 |
2.2879 |
2.3654 |
3.8295 |
3.3565 |
2.1428 |
3.3869 |
2.2583 |
3.3304 |
3.1177 |
3.1177 |
| C7 |
4.2047 |
3.8070 |
2.5985 |
3.6298 |
2.3201 |
1.4724 |
|
1.3246 |
2.3410 |
5.2785 |
4.7152 |
2.9106 |
4.4574 |
1.0741 |
2.1393 |
3.0864 |
3.0864 |
| C8 |
4.6577 |
4.6269 |
3.6357 |
3.7110 |
2.3505 |
2.2879 |
1.3246 |
|
1.5102 |
5.6811 |
5.6371 |
4.1475 |
4.2686 |
2.1416 |
1.0738 |
2.1644 |
2.1644 |
| C9 |
3.8410 |
4.2480 |
3.6808 |
2.6212 |
1.5103 |
2.3654 |
2.3410 |
1.5102 |
| 4.7432 |
5.3224 |
4.5062 |
2.9195 |
3.3832 |
2.2794 |
1.0884 |
1.0884 |
| H10 |
1.0756 |
2.1321 |
3.3780 |
2.1374 |
3.3558 |
3.8295 |
5.2785 |
5.6811 |
4.7432 |
| 2.4476 |
4.2655 |
2.4630 |
6.0611 |
6.7359 |
5.0783 |
5.0783 |
| H11 |
2.1312 |
1.0758 |
2.1353 |
3.3788 |
3.8327 |
3.3565 |
4.7152 |
5.6371 |
5.3224 |
2.4476 |
| 2.4649 |
4.2642 |
5.1047 |
6.6869 |
5.8819 |
5.8819 |
| H12 |
3.3829 |
2.1430 |
1.0761 |
3.8744 |
3.3919 |
2.1428 |
2.9106 |
4.1475 |
4.5062 |
4.2655 |
2.4649 |
| 4.9509 |
2.9056 |
5.0496 |
5.2093 |
5.2093 |
| H13 |
2.1424 |
3.3823 |
3.8749 |
1.0766 |
2.1390 |
3.3869 |
4.4574 |
4.2686 |
2.9195 |
2.4630 |
4.2642 |
4.9509 |
| 5.4822 |
5.1815 |
3.0548 |
3.0548 |
| H14 |
4.9896 |
4.3422 |
2.9900 |
4.5973 |
3.3454 |
2.2583 |
1.0741 |
2.1416 |
3.3832 |
6.0611 |
5.1047 |
2.9056 |
5.4822 |
| 2.5880 |
4.0757 |
4.0757 |
| H15 |
5.7228 |
5.6897 |
4.6450 |
4.7231 |
3.3872 |
3.3304 |
2.1393 |
1.0738 |
2.2794 |
6.7359 |
6.6869 |
5.0496 |
5.1815 |
2.5880 |
| 2.6746 |
2.6746 |
| H16 |
4.2742 |
4.8213 |
4.3667 |
2.9974 |
2.1700 |
3.1177 |
3.0864 |
2.1644 |
1.0884 |
5.0783 |
5.8819 |
5.2093 |
3.0548 |
4.0757 |
2.6746 |
| 1.7473 |
| H17 |
4.2742 |
4.8213 |
4.3667 |
2.9974 |
2.1700 |
3.1177 |
3.0864 |
2.1644 |
1.0884 |
5.0783 |
5.8819 |
5.2093 |
3.0548 |
4.0757 |
2.6746 |
1.7473 |
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Maximum atom distance is 6.7359Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.689 |
|
C1 |
C4 |
C5 |
118.860 |
|
C2 |
C1 |
C4 |
120.586 |
|
C2 |
C3 |
C6 |
118.609 |
|
C3 |
C6 |
C5 |
120.735 |
|
C3 |
C6 |
C7 |
131.248 |
|
C4 |
C5 |
C6 |
120.522 |
|
C4 |
C5 |
C9 |
130.510 |
|
C5 |
C6 |
C7 |
108.017 |
|
C5 |
C9 |
C8 |
102.191 |
|
C6 |
C5 |
C9 |
108.968 |
|
C6 |
C7 |
C8 |
109.654 |
|
C7 |
C8 |
C9 |
111.170 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
119.594 |
|
C1 |
C4 |
H13 |
120.134 |
|
C2 |
C1 |
H10 |
119.684 |
|
C2 |
C3 |
H12 |
120.416 |
|
C3 |
C2 |
H11 |
119.717 |
|
C4 |
C1 |
H10 |
119.730 |
|
C5 |
C4 |
H13 |
121.006 |
|
C5 |
C9 |
H16 |
112.223 |
|
C5 |
C9 |
H17 |
112.223 |
|
C6 |
C3 |
H12 |
120.976 |
|
C6 |
C7 |
H14 |
124.215 |
|
C7 |
C8 |
H15 |
125.928 |
|
C8 |
C7 |
H14 |
126.131 |
|
C8 |
C9 |
H16 |
111.767 |
|
C8 |
C9 |
H17 |
111.767 |
|
C9 |
C8 |
H15 |
122.901 |
|
H16 |
C9 |
H17 |
106.779 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.