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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
PBE1PBE/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2788 |
-0.0146 |
0.0000 |
|
2.1766 |
-0.6752 |
0.0000 |
| C2 |
-1.8530 |
-1.3432 |
0.0000 |
|
2.1724 |
0.7199 |
0.0000 |
| C3 |
-0.4948 |
-1.6567 |
0.0000 |
|
0.9726 |
1.4295 |
0.0000 |
| C4 |
-1.3514 |
1.0302 |
0.0000 |
|
0.9766 |
-1.3906 |
0.0000 |
| C5 |
0.0000 |
0.7243 |
0.0000 |
|
-0.2190 |
-0.6904 |
0.0000 |
| C6 |
0.4310 |
-0.6161 |
0.0000 |
|
-0.2245 |
0.7176 |
0.0000 |
| C7 |
1.8926 |
-0.6227 |
0.0000 |
|
-1.6157 |
1.1658 |
0.0000 |
| C8 |
2.3501 |
0.6420 |
0.0000 |
|
-2.4342 |
0.0988 |
0.0000 |
| C9 |
1.2088 |
1.6203 |
0.0000 |
|
-1.6421 |
-1.1789 |
0.0000 |
| H10 |
-3.3422 |
0.2095 |
0.0000 |
|
3.1224 |
-1.2103 |
0.0000 |
| H11 |
-2.5894 |
-2.1425 |
0.0000 |
|
3.1161 |
1.2592 |
0.0000 |
| H12 |
-0.1678 |
-2.6936 |
0.0000 |
|
0.9745 |
2.5168 |
0.0000 |
| H13 |
-1.6909 |
2.0636 |
0.0000 |
|
0.9877 |
-2.4783 |
0.0000 |
| H14 |
2.5002 |
-1.5221 |
0.0000 |
|
-1.9228 |
2.2069 |
0.0000 |
| H15 |
3.3920 |
0.9438 |
0.0000 |
|
-3.5186 |
0.1262 |
0.0000 |
| H16 |
1.2358 |
2.2806 |
0.8789 |
|
-1.8676 |
-1.8001 |
0.8789 |
| H17 |
1.2358 |
2.2806 |
-0.8789 |
|
-1.8676 |
-1.8001 |
-0.8789 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.3951 |
2.4247 |
1.3970 |
2.3956 |
2.7758 |
4.2155 |
4.6753 |
3.8518 |
1.0867 |
2.1504 |
3.4108 |
2.1598 |
5.0111 |
5.7512 |
4.2888 |
4.2888 |
| C2 |
1.3951 |
|
1.3939 |
2.4258 |
2.7763 |
2.3969 |
3.8142 |
4.6483 |
4.2610 |
2.1514 |
1.0869 |
2.1596 |
3.4107 |
4.3568 |
5.7219 |
4.8420 |
4.8420 |
| C3 |
2.4247 |
1.3939 |
| 2.8202 |
2.4319 |
1.3928 |
2.6017 |
3.6575 |
3.6933 |
3.4045 |
2.1503 |
1.0873 |
3.9079 |
2.9980 |
4.6764 |
4.3897 |
4.3897 |
| C4 |
1.3970 |
2.4258 |
2.8202 |
|
1.3856 |
2.4264 |
3.6408 |
3.7219 |
2.6273 |
2.1533 |
3.4057 |
3.9074 |
1.0878 |
4.6205 |
4.7442 |
3.0050 |
3.0050 |
| C5 |
2.3956 |
2.7763 |
2.4319 |
1.3856 |
|
1.4080 |
2.3229 |
2.3516 |
1.5046 |
3.3816 |
3.8631 |
3.4220 |
2.1571 |
3.3611 |
3.3991 |
2.1730 |
2.1730 |
| C6 |
2.7758 |
2.3969 |
1.3928 |
2.4264 |
1.4080 |
|
1.4616 |
2.2947 |
2.3678 |
3.8625 |
3.3842 |
2.1621 |
3.4181 |
2.2588 |
3.3467 |
3.1323 |
3.1323 |
| C7 |
4.2155 |
3.8142 |
2.6017 |
3.6408 |
2.3229 |
1.4616 |
|
1.3449 |
2.3449 |
5.3005 |
4.7327 |
2.9213 |
4.4785 |
1.0854 |
2.1684 |
3.1037 |
3.1037 |
| C8 |
4.6753 |
4.6483 |
3.6575 |
3.7219 |
2.3516 |
2.2947 |
1.3449 |
|
1.5033 |
5.7088 |
5.6703 |
4.1792 |
4.2838 |
2.1692 |
1.0847 |
2.1678 |
2.1678 |
| C9 |
3.8518 |
4.2610 |
3.6933 |
2.6273 |
1.5046 |
2.3678 |
2.3449 |
1.5033 |
| 4.7646 |
5.3465 |
4.5282 |
2.9333 |
3.3974 |
2.2856 |
1.0996 |
1.0996 |
| H10 |
1.0867 |
2.1514 |
3.4045 |
2.1533 |
3.3816 |
3.8625 |
5.3005 |
5.7088 |
4.7646 |
| 2.4695 |
4.3018 |
2.4829 |
6.0936 |
6.7741 |
5.1010 |
5.1010 |
| H11 |
2.1504 |
1.0869 |
2.1503 |
3.4057 |
3.8631 |
3.3842 |
4.7327 |
5.6703 |
5.3465 |
2.4695 |
| 2.4836 |
4.3011 |
5.1273 |
6.7307 |
5.9135 |
5.9135 |
| H12 |
3.4108 |
2.1596 |
1.0873 |
3.9074 |
3.4220 |
2.1621 |
2.9213 |
4.1792 |
4.5282 |
4.3018 |
2.4836 |
| 4.9951 |
2.9138 |
5.0894 |
5.2427 |
5.2427 |
| H13 |
2.1598 |
3.4107 |
3.9079 |
1.0878 |
2.1571 |
3.4181 |
4.4785 |
4.2838 |
2.9333 |
2.4829 |
4.3011 |
4.9951 |
| 5.5156 |
5.2047 |
3.0635 |
3.0635 |
| H14 |
5.0111 |
4.3568 |
2.9980 |
4.6205 |
3.3611 |
2.2588 |
1.0854 |
2.1692 |
3.3974 |
6.0936 |
5.1273 |
2.9138 |
5.5156 |
| 2.6221 |
4.1026 |
4.1026 |
| H15 |
5.7512 |
5.7219 |
4.6764 |
4.7442 |
3.3991 |
3.3467 |
2.1684 |
1.0847 |
2.2856 |
6.7741 |
6.7307 |
5.0894 |
5.2047 |
2.6221 |
| 2.6849 |
2.6849 |
| H16 |
4.2888 |
4.8420 |
4.3897 |
3.0050 |
2.1730 |
3.1323 |
3.1037 |
2.1678 |
1.0996 |
5.1010 |
5.9135 |
5.2427 |
3.0635 |
4.1026 |
2.6849 |
| 1.7578 |
| H17 |
4.2888 |
4.8420 |
4.3897 |
3.0050 |
2.1730 |
3.1323 |
3.1037 |
2.1678 |
1.0996 |
5.1010 |
5.9135 |
5.2427 |
3.0635 |
4.1026 |
2.6849 |
1.7578 |
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Maximum atom distance is 6.7741Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.772 |
|
C1 |
C4 |
C5 |
118.839 |
|
C2 |
C1 |
C4 |
120.634 |
|
C2 |
C3 |
C6 |
118.659 |
|
C3 |
C6 |
C5 |
120.517 |
|
C3 |
C6 |
C7 |
131.402 |
|
C4 |
C5 |
C6 |
120.579 |
|
C4 |
C5 |
C9 |
130.697 |
|
C5 |
C6 |
C7 |
108.081 |
|
C5 |
C9 |
C8 |
102.849 |
|
C6 |
C5 |
C9 |
108.724 |
|
C6 |
C7 |
C8 |
109.634 |
|
C7 |
C8 |
C9 |
110.712 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
119.573 |
|
C1 |
C4 |
H13 |
120.224 |
|
C2 |
C1 |
H10 |
119.674 |
|
C2 |
C3 |
H12 |
120.502 |
|
C3 |
C2 |
H11 |
119.655 |
|
C4 |
C1 |
H10 |
119.693 |
|
C5 |
C4 |
H13 |
120.937 |
|
C5 |
C9 |
H16 |
112.171 |
|
C5 |
C9 |
H17 |
112.171 |
|
C6 |
C3 |
H12 |
120.839 |
|
C6 |
C7 |
H14 |
124.297 |
|
C7 |
C8 |
H15 |
126.045 |
|
C8 |
C7 |
H14 |
126.068 |
|
C8 |
C9 |
H16 |
111.845 |
|
C8 |
C9 |
H17 |
111.845 |
|
C9 |
C8 |
H15 |
123.243 |
|
H16 |
C9 |
H17 |
106.120 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.