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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
MP2/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2794 |
-0.0161 |
0.0000 |
|
2.1721 |
-0.6912 |
0.0000 |
| C2 |
-1.8510 |
-1.3475 |
0.0000 |
|
2.1775 |
0.7074 |
0.0000 |
| C3 |
-0.4920 |
-1.6603 |
0.0000 |
|
0.9824 |
1.4260 |
0.0000 |
| C4 |
-1.3543 |
1.0310 |
0.0000 |
|
0.9680 |
-1.4000 |
0.0000 |
| C5 |
0.0000 |
0.7248 |
0.0000 |
|
-0.2246 |
-0.6891 |
0.0000 |
| C6 |
0.4321 |
-0.6160 |
0.0000 |
|
-0.2199 |
0.7196 |
0.0000 |
| C7 |
1.8930 |
-0.6231 |
0.0000 |
|
-1.6066 |
1.1791 |
0.0000 |
| C8 |
2.3508 |
0.6470 |
0.0000 |
|
-2.4356 |
0.1135 |
0.0000 |
| C9 |
1.2063 |
1.6244 |
0.0000 |
|
-1.6504 |
-1.1705 |
0.0000 |
| H10 |
-3.3407 |
0.2049 |
0.0000 |
|
3.1126 |
-1.2303 |
0.0000 |
| H11 |
-2.5858 |
-2.1448 |
0.0000 |
|
3.1232 |
1.2376 |
0.0000 |
| H12 |
-0.1637 |
-2.6942 |
0.0000 |
|
0.9907 |
2.5108 |
0.0000 |
| H13 |
-1.6938 |
2.0618 |
0.0000 |
|
0.9713 |
-2.4852 |
0.0000 |
| H14 |
2.4997 |
-1.5196 |
0.0000 |
|
-1.9055 |
2.2195 |
0.0000 |
| H15 |
3.3902 |
0.9472 |
0.0000 |
|
-3.5168 |
0.1503 |
0.0000 |
| H16 |
1.2304 |
2.2796 |
0.8783 |
|
-1.8764 |
-1.7860 |
0.8783 |
| H17 |
1.2304 |
2.2796 |
-0.8783 |
|
-1.8764 |
-1.7860 |
-0.8783 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.3985 |
2.4286 |
1.3973 |
2.3968 |
2.7771 |
4.2162 |
4.6774 |
3.8524 |
1.0841 |
2.1506 |
3.4130 |
2.1588 |
5.0099 |
5.7508 |
4.2849 |
4.2849 |
| C2 |
1.3985 |
|
1.3946 |
2.4298 |
2.7786 |
2.3975 |
3.8134 |
4.6512 |
4.2637 |
2.1515 |
1.0842 |
2.1589 |
3.4129 |
4.3541 |
5.7215 |
4.8397 |
4.8397 |
| C3 |
2.4286 |
1.3946 |
| 2.8261 |
2.4353 |
1.3945 |
2.6007 |
3.6613 |
3.6977 |
3.4050 |
2.1491 |
1.0848 |
3.9113 |
2.9949 |
4.6766 |
4.3887 |
4.3887 |
| C4 |
1.3973 |
2.4298 |
2.8261 |
|
1.3885 |
2.4298 |
3.6442 |
3.7249 |
2.6284 |
2.1514 |
3.4062 |
3.9109 |
1.0852 |
4.6215 |
4.7452 |
3.0018 |
3.0018 |
| C5 |
2.3968 |
2.7786 |
2.4353 |
1.3885 |
|
1.4087 |
2.3238 |
2.3521 |
1.5048 |
3.3809 |
3.8627 |
3.4229 |
2.1579 |
3.3594 |
3.3975 |
2.1686 |
2.1686 |
| C6 |
2.7771 |
2.3975 |
1.3945 |
2.4298 |
1.4087 |
|
1.4608 |
2.2971 |
2.3704 |
3.8611 |
3.3830 |
2.1620 |
3.4190 |
2.2564 |
3.3457 |
3.1294 |
3.1294 |
| C7 |
4.2162 |
3.8134 |
2.6007 |
3.6442 |
2.3238 |
1.4608 |
|
1.3501 |
2.3500 |
5.2987 |
4.7302 |
2.9188 |
4.4803 |
1.0825 |
2.1697 |
3.1042 |
3.1042 |
| C8 |
4.6774 |
4.6512 |
3.6613 |
3.7249 |
2.3521 |
2.2971 |
1.3501 |
|
1.5050 |
5.7086 |
5.6713 |
4.1817 |
4.2849 |
2.1717 |
1.0819 |
2.1661 |
2.1661 |
| C9 |
3.8524 |
4.2637 |
3.6977 |
2.6284 |
1.5048 |
2.3704 |
2.3500 |
1.5050 |
| 4.7634 |
5.3466 |
4.5307 |
2.9328 |
3.3996 |
2.2865 |
1.0961 |
1.0961 |
| H10 |
1.0841 |
2.1515 |
3.4050 |
2.1514 |
3.3809 |
3.8611 |
5.2987 |
5.7086 |
4.7634 |
| 2.4680 |
4.3010 |
2.4820 |
6.0896 |
6.7717 |
5.0961 |
5.0961 |
| H11 |
2.1506 |
1.0842 |
2.1491 |
3.4062 |
3.8627 |
3.3830 |
4.7302 |
5.6713 |
5.3466 |
2.4680 |
| 2.4836 |
4.3001 |
5.1237 |
6.7285 |
5.9084 |
5.9084 |
| H12 |
3.4130 |
2.1589 |
1.0848 |
3.9109 |
3.4229 |
2.1620 |
2.9188 |
4.1817 |
4.5307 |
4.3010 |
2.4836 |
| 4.9961 |
2.9109 |
5.0882 |
5.2397 |
5.2397 |
| H13 |
2.1588 |
3.4129 |
3.9113 |
1.0852 |
2.1579 |
3.4190 |
4.4803 |
4.2849 |
2.9328 |
2.4820 |
4.3001 |
4.9961 |
| 5.5146 |
5.2047 |
3.0610 |
3.0610 |
| H14 |
5.0099 |
4.3541 |
2.9949 |
4.6215 |
3.3594 |
2.2564 |
1.0825 |
2.1717 |
3.3996 |
6.0896 |
5.1237 |
2.9109 |
5.5146 |
| 2.6226 |
4.1008 |
4.1008 |
| H15 |
5.7508 |
5.7215 |
4.6766 |
4.7452 |
3.3975 |
3.3457 |
2.1697 |
1.0819 |
2.2865 |
6.7717 |
6.7285 |
5.0882 |
5.2047 |
2.6226 |
| 2.6854 |
2.6854 |
| H16 |
4.2849 |
4.8397 |
4.3887 |
3.0018 |
2.1686 |
3.1294 |
3.1042 |
2.1661 |
1.0961 |
5.0961 |
5.9084 |
5.2397 |
3.0610 |
4.1008 |
2.6854 |
| 1.7567 |
| H17 |
4.2849 |
4.8397 |
4.3887 |
3.0018 |
2.1686 |
3.1294 |
3.1042 |
2.1661 |
1.0961 |
5.0961 |
5.9084 |
5.2397 |
3.0610 |
4.1008 |
2.6854 |
1.7567 |
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Maximum atom distance is 6.7717Å
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 |
118.715 |
|
C2 |
C1 |
C4 |
120.707 |
|
C2 |
C3 |
C6 |
118.542 |
|
C3 |
C6 |
C5 |
120.631 |
|
C3 |
C6 |
C7 |
131.227 |
|
C4 |
C5 |
C6 |
120.608 |
|
C4 |
C5 |
C9 |
130.541 |
|
C5 |
C6 |
C7 |
108.142 |
|
C5 |
C9 |
C8 |
102.789 |
|
C6 |
C5 |
C9 |
108.851 |
|
C6 |
C7 |
C8 |
109.545 |
|
C7 |
C8 |
C9 |
110.672 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
119.505 |
|
C1 |
C4 |
H13 |
120.310 |
|
C2 |
C1 |
H10 |
119.601 |
|
C2 |
C3 |
H12 |
120.578 |
|
C3 |
C2 |
H11 |
119.698 |
|
C4 |
C1 |
H10 |
119.693 |
|
C5 |
C4 |
H13 |
120.975 |
|
C5 |
C9 |
H16 |
112.024 |
|
C5 |
C9 |
H17 |
112.024 |
|
C6 |
C3 |
H12 |
120.880 |
|
C6 |
C7 |
H14 |
124.365 |
|
C7 |
C8 |
H15 |
125.932 |
|
C8 |
C7 |
H14 |
126.089 |
|
C8 |
C9 |
H16 |
111.807 |
|
C8 |
C9 |
H17 |
111.807 |
|
C9 |
C8 |
H15 |
123.396 |
|
H16 |
C9 |
H17 |
106.520 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.