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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*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2682 |
0.0003 |
0.0000 |
|
0.0000 |
0.0003 |
-2.2682 |
| C2 |
-1.8542 |
-1.3201 |
0.0000 |
|
0.0000 |
-1.3201 |
-1.8542 |
| C3 |
-0.5061 |
-1.6390 |
0.0000 |
|
0.0000 |
-1.6390 |
-0.5061 |
| C4 |
-1.3393 |
1.0314 |
0.0000 |
|
0.0000 |
1.0314 |
-1.3393 |
| C5 |
0.0000 |
0.7184 |
0.0000 |
|
0.0000 |
0.7184 |
0.0000 |
| C6 |
0.4172 |
-0.6124 |
0.0000 |
|
0.0000 |
-0.6124 |
0.4172 |
| C7 |
1.8860 |
-0.6309 |
0.0000 |
|
0.0000 |
-0.6309 |
1.8860 |
| C8 |
2.3472 |
0.6105 |
0.0000 |
|
0.0000 |
0.6105 |
2.3472 |
| C9 |
1.2171 |
1.6086 |
0.0000 |
|
0.0000 |
1.6086 |
1.2171 |
| H10 |
-3.3173 |
0.2284 |
0.0000 |
|
0.0000 |
0.2284 |
-3.3173 |
| H11 |
-2.5869 |
-2.1051 |
0.0000 |
|
0.0000 |
-2.1051 |
-2.5869 |
| H12 |
-0.1897 |
-2.6656 |
0.0000 |
|
0.0000 |
-2.6656 |
-0.1897 |
| H13 |
-1.6680 |
2.0545 |
0.0000 |
|
0.0000 |
2.0545 |
-1.6680 |
| H14 |
2.4804 |
-1.5233 |
0.0000 |
|
0.0000 |
-1.5233 |
2.4804 |
| H15 |
3.3803 |
0.8947 |
0.0000 |
|
0.0000 |
0.8947 |
3.3803 |
| H16 |
1.2514 |
2.2577 |
0.8718 |
|
0.8718 |
2.2577 |
1.2514 |
| H17 |
1.2514 |
2.2577 |
-0.8718 |
|
-0.8718 |
2.2577 |
1.2514 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.3838 |
2.4068 |
1.3878 |
2.3791 |
2.7544 |
4.2019 |
4.6556 |
3.8385 |
1.0736 |
2.1294 |
3.3805 |
2.1401 |
4.9871 |
5.7189 |
4.2713 |
4.2713 |
| C2 |
1.3838 |
|
1.3853 |
2.4072 |
2.7556 |
2.3791 |
3.8032 |
4.6238 |
4.2439 |
2.1304 |
1.0738 |
2.1404 |
3.3798 |
4.3394 |
5.6838 |
4.8173 |
4.8173 |
| C3 |
2.4068 |
1.3853 |
| 2.7974 |
2.4111 |
1.3808 |
2.5959 |
3.6334 |
3.6765 |
3.3750 |
2.1323 |
1.0742 |
3.8720 |
2.9888 |
4.6394 |
4.3628 |
4.3628 |
| C4 |
1.3878 |
2.4072 |
2.7974 |
|
1.3754 |
2.4056 |
3.6284 |
3.7104 |
2.6207 |
2.1348 |
3.3754 |
3.8716 |
1.0747 |
4.5953 |
4.7215 |
2.9960 |
2.9960 |
| C5 |
2.3791 |
2.7556 |
2.4111 |
1.3754 |
|
1.3946 |
2.3190 |
2.3497 |
1.5080 |
3.3533 |
3.8293 |
3.3893 |
2.1372 |
3.3433 |
3.3849 |
2.1670 |
2.1670 |
| C6 |
2.7544 |
2.3791 |
1.3808 |
2.4056 |
1.3946 |
|
1.4689 |
2.2848 |
2.3607 |
3.8280 |
3.3545 |
2.1411 |
3.3854 |
2.2554 |
3.3244 |
3.1134 |
3.1134 |
| C7 |
4.2019 |
3.8032 |
2.5959 |
3.6284 |
2.3190 |
1.4689 |
|
1.3243 |
2.3373 |
5.2738 |
4.7095 |
2.9067 |
4.4545 |
1.0723 |
2.1355 |
3.0833 |
3.0833 |
| C8 |
4.6556 |
4.6238 |
3.6334 |
3.7104 |
2.3497 |
2.2848 |
1.3243 |
|
1.5077 |
5.6774 |
5.6320 |
4.1435 |
4.2670 |
2.1380 |
1.0715 |
2.1619 |
2.1619 |
| C9 |
3.8385 |
4.2439 |
3.6765 |
2.6207 |
1.5080 |
2.3607 |
2.3373 |
1.5077 |
| 4.7399 |
5.3162 |
4.4998 |
2.9194 |
3.3771 |
2.2779 |
1.0874 |
1.0874 |
| H10 |
1.0736 |
2.1304 |
3.3750 |
2.1348 |
3.3533 |
3.8280 |
5.2738 |
5.6774 |
4.7399 |
| 2.4451 |
4.2612 |
2.4607 |
6.0566 |
6.7307 |
5.0746 |
5.0746 |
| H11 |
2.1294 |
1.0738 |
2.1323 |
3.3754 |
3.8293 |
3.3545 |
4.7095 |
5.6320 |
5.3162 |
2.4451 |
| 2.4619 |
4.2599 |
5.1006 |
6.6787 |
5.8759 |
5.8759 |
| H12 |
3.3805 |
2.1404 |
1.0742 |
3.8716 |
3.3893 |
2.1411 |
2.9067 |
4.1435 |
4.4998 |
4.2612 |
2.4619 |
| 4.9463 |
2.9042 |
5.0419 |
5.2035 |
5.2035 |
| H13 |
2.1401 |
3.3798 |
3.8720 |
1.0747 |
2.1372 |
3.3854 |
4.4545 |
4.2670 |
2.9194 |
2.4607 |
4.2599 |
4.9463 |
| 5.4782 |
5.1798 |
3.0536 |
3.0536 |
| H14 |
4.9871 |
4.3394 |
2.9888 |
4.5953 |
3.3433 |
2.2554 |
1.0723 |
2.1380 |
3.3771 |
6.0566 |
5.1006 |
2.9042 |
5.4782 |
| 2.5800 |
4.0702 |
4.0702 |
| H15 |
5.7189 |
5.6838 |
4.6394 |
4.7215 |
3.3849 |
3.3244 |
2.1355 |
1.0715 |
2.2779 |
6.7307 |
6.6787 |
5.0419 |
5.1798 |
2.5800 |
| 2.6739 |
2.6739 |
| H16 |
4.2713 |
4.8173 |
4.3628 |
2.9960 |
2.1670 |
3.1134 |
3.0833 |
2.1619 |
1.0874 |
5.0746 |
5.8759 |
5.2035 |
3.0536 |
4.0702 |
2.6739 |
| 1.7435 |
| H17 |
4.2713 |
4.8173 |
4.3628 |
2.9960 |
2.1670 |
3.1134 |
3.0833 |
2.1619 |
1.0874 |
5.0746 |
5.8759 |
5.2035 |
3.0536 |
4.0702 |
2.6739 |
1.7435 |
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Maximum atom distance is 6.7307Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.719 |
|
C1 |
C4 |
C5 |
118.864 |
|
C2 |
C1 |
C4 |
120.574 |
|
C2 |
C3 |
C6 |
118.654 |
|
C3 |
C6 |
C5 |
120.628 |
|
C3 |
C6 |
C7 |
131.243 |
|
C4 |
C5 |
C6 |
120.561 |
|
C4 |
C5 |
C9 |
130.661 |
|
C5 |
C6 |
C7 |
108.128 |
|
C5 |
C9 |
C8 |
102.365 |
|
C6 |
C5 |
C9 |
108.777 |
|
C6 |
C7 |
C8 |
109.658 |
|
C7 |
C8 |
C9 |
111.072 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
119.566 |
|
C1 |
C4 |
H13 |
120.169 |
|
C2 |
C1 |
H10 |
119.671 |
|
C2 |
C3 |
H12 |
120.440 |
|
C3 |
C2 |
H11 |
119.715 |
|
C4 |
C1 |
H10 |
119.755 |
|
C5 |
C4 |
H13 |
120.967 |
|
C5 |
C9 |
H16 |
112.203 |
|
C5 |
C9 |
H17 |
112.203 |
|
C6 |
C3 |
H12 |
120.905 |
|
C6 |
C7 |
H14 |
124.389 |
|
C7 |
C8 |
H15 |
125.761 |
|
C8 |
C7 |
H14 |
125.953 |
|
C8 |
C9 |
H16 |
111.808 |
|
C8 |
C9 |
H17 |
111.808 |
|
C9 |
C8 |
H15 |
123.167 |
|
H16 |
C9 |
H17 |
106.581 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.