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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
MP2/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2874 |
-0.0166 |
0.0000 |
|
2.1850 |
-0.6771 |
0.0000 |
| C2 |
-1.8568 |
-1.3526 |
0.0000 |
|
2.1793 |
0.7266 |
0.0000 |
| C3 |
-0.4931 |
-1.6660 |
0.0000 |
|
0.9746 |
1.4383 |
0.0000 |
| C4 |
-1.3596 |
1.0344 |
0.0000 |
|
0.9824 |
-1.3976 |
0.0000 |
| C5 |
0.0000 |
0.7268 |
0.0000 |
|
-0.2202 |
-0.6926 |
0.0000 |
| C6 |
0.4342 |
-0.6171 |
0.0000 |
|
-0.2269 |
0.7196 |
0.0000 |
| C7 |
1.9003 |
-0.6237 |
0.0000 |
|
-1.6221 |
1.1701 |
0.0000 |
| C8 |
2.3587 |
0.6513 |
0.0000 |
|
-2.4452 |
0.0938 |
0.0000 |
| C9 |
1.2089 |
1.6287 |
0.0000 |
|
-1.6455 |
-1.1859 |
0.0000 |
| H10 |
-3.3514 |
0.2041 |
0.0000 |
|
3.1321 |
-1.2097 |
0.0000 |
| H11 |
-2.5930 |
-2.1519 |
0.0000 |
|
3.1231 |
1.2653 |
0.0000 |
| H12 |
-0.1635 |
-2.7022 |
0.0000 |
|
0.9744 |
2.5257 |
0.0000 |
| H13 |
-1.6992 |
2.0678 |
0.0000 |
|
0.9930 |
-2.4853 |
0.0000 |
| H14 |
2.5117 |
-1.5205 |
0.0000 |
|
-1.9330 |
2.2099 |
0.0000 |
| H15 |
3.4009 |
0.9521 |
0.0000 |
|
-3.5295 |
0.1229 |
0.0000 |
| H16 |
1.2315 |
2.2800 |
0.8839 |
|
-1.8644 |
-1.7998 |
0.8839 |
| H17 |
1.2315 |
2.2800 |
-0.8839 |
|
-1.8644 |
-1.7998 |
-0.8839 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.4037 |
2.4372 |
1.4019 |
2.4052 |
2.7871 |
4.2315 |
4.6939 |
3.8641 |
1.0866 |
2.1570 |
3.4239 |
2.1658 |
5.0292 |
5.7702 |
4.2940 |
4.2940 |
| C2 |
1.4037 |
|
1.3992 |
2.4382 |
2.7877 |
2.4062 |
3.8272 |
4.6675 |
4.2763 |
2.1580 |
1.0867 |
2.1653 |
3.4240 |
4.3717 |
5.7407 |
4.8492 |
4.8492 |
| C3 |
2.4372 |
1.3992 |
| 2.8360 |
2.4430 |
1.4000 |
2.6106 |
3.6746 |
3.7083 |
3.4157 |
2.1554 |
1.0873 |
3.9237 |
3.0083 |
4.6923 |
4.3962 |
4.3962 |
| C4 |
1.4019 |
2.4382 |
2.8360 |
|
1.3940 |
2.4383 |
3.6574 |
3.7380 |
2.6364 |
2.1579 |
3.4167 |
3.9233 |
1.0877 |
4.6383 |
4.7612 |
3.0078 |
3.0078 |
| C5 |
2.4052 |
2.7877 |
2.4430 |
1.3940 |
|
1.4123 |
2.3313 |
2.3599 |
1.5083 |
3.3919 |
3.8743 |
3.4328 |
2.1646 |
3.3703 |
3.4084 |
2.1704 |
2.1704 |
| C6 |
2.7871 |
2.4062 |
1.4000 |
2.4383 |
1.4123 |
|
1.4661 |
2.3049 |
2.3756 |
3.8736 |
3.3941 |
2.1691 |
3.4293 |
2.2654 |
3.3562 |
3.1321 |
3.1321 |
| C7 |
4.2315 |
3.8272 |
2.6106 |
3.6574 |
2.3313 |
1.4661 |
|
1.3549 |
2.3561 |
5.3165 |
4.7461 |
2.9291 |
4.4945 |
1.0854 |
2.1760 |
3.1081 |
3.1081 |
| C8 |
4.6939 |
4.6675 |
3.6746 |
3.7380 |
2.3599 |
2.3049 |
1.3549 |
|
1.5090 |
5.7275 |
5.6901 |
4.1961 |
4.2980 |
2.1772 |
1.0848 |
2.1690 |
2.1690 |
| C9 |
3.8641 |
4.2763 |
3.7083 |
2.6364 |
1.5083 |
2.3756 |
2.3561 |
1.5090 |
| 4.7776 |
5.3617 |
4.5431 |
2.9411 |
3.4080 |
2.2940 |
1.0982 |
1.0982 |
| H10 |
1.0866 |
2.1580 |
3.4157 |
2.1579 |
3.3919 |
3.8736 |
5.3165 |
5.7275 |
4.7776 |
| 2.4750 |
4.3138 |
2.4906 |
6.1114 |
6.7936 |
5.1082 |
5.1082 |
| H11 |
2.1570 |
1.0867 |
2.1554 |
3.4167 |
3.8743 |
3.3941 |
4.7461 |
5.6901 |
5.3617 |
2.4750 |
| 2.4910 |
4.3133 |
5.1436 |
6.7500 |
5.9203 |
5.9203 |
| H12 |
3.4239 |
2.1653 |
1.0873 |
3.9233 |
3.4328 |
2.1691 |
2.9291 |
4.1961 |
4.5431 |
4.3138 |
2.4910 |
| 5.0110 |
2.9246 |
5.1048 |
5.2488 |
5.2488 |
| H13 |
2.1658 |
3.4240 |
3.9237 |
1.0877 |
2.1646 |
3.4293 |
4.4945 |
4.2980 |
2.9411 |
2.4906 |
4.3133 |
5.0110 |
| 5.5324 |
5.2207 |
3.0685 |
3.0685 |
| H14 |
5.0292 |
4.3717 |
3.0083 |
4.6383 |
3.3703 |
2.2654 |
1.0854 |
2.1772 |
3.4080 |
6.1114 |
5.1436 |
2.9246 |
5.5324 |
| 2.6277 |
4.1066 |
4.1066 |
| H15 |
5.7702 |
5.7407 |
4.6923 |
4.7612 |
3.4084 |
3.3562 |
2.1760 |
1.0848 |
2.2940 |
6.7936 |
6.7500 |
5.1048 |
5.2207 |
2.6277 |
| 2.6928 |
2.6928 |
| H16 |
4.2940 |
4.8492 |
4.3962 |
3.0078 |
2.1704 |
3.1321 |
3.1081 |
2.1690 |
1.0982 |
5.1082 |
5.9203 |
5.2488 |
3.0685 |
4.1066 |
2.6928 |
| 1.7678 |
| H17 |
4.2940 |
4.8492 |
4.3962 |
3.0078 |
2.1704 |
3.1321 |
3.1081 |
2.1690 |
1.0982 |
5.1082 |
5.9203 |
5.2488 |
3.0685 |
4.1066 |
2.6928 |
1.7678 |
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Maximum atom distance is 6.7936Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.807 |
|
C1 |
C4 |
C5 |
118.689 |
|
C2 |
C1 |
C4 |
120.697 |
|
C2 |
C3 |
C6 |
118.538 |
|
C3 |
C6 |
C5 |
120.614 |
|
C3 |
C6 |
C7 |
131.222 |
|
C4 |
C5 |
C6 |
120.656 |
|
C4 |
C5 |
C9 |
130.526 |
|
C5 |
C6 |
C7 |
108.165 |
|
C5 |
C9 |
C8 |
102.908 |
|
C6 |
C5 |
C9 |
108.818 |
|
C6 |
C7 |
C8 |
109.515 |
|
C7 |
C8 |
C9 |
110.594 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
119.486 |
|
C1 |
C4 |
H13 |
120.370 |
|
C2 |
C1 |
H10 |
119.584 |
|
C2 |
C3 |
H12 |
120.587 |
|
C3 |
C2 |
H11 |
119.707 |
|
C4 |
C1 |
H10 |
119.719 |
|
C5 |
C4 |
H13 |
120.941 |
|
C5 |
C9 |
H16 |
111.786 |
|
C5 |
C9 |
H17 |
111.786 |
|
C6 |
C3 |
H12 |
120.875 |
|
C6 |
C7 |
H14 |
124.539 |
|
C7 |
C8 |
H15 |
125.874 |
|
C8 |
C7 |
H14 |
125.946 |
|
C8 |
C9 |
H16 |
111.623 |
|
C8 |
C9 |
H17 |
111.623 |
|
C9 |
C8 |
H15 |
123.532 |
|
H16 |
C9 |
H17 |
107.191 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.