|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
QCISD/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2860 |
-0.0124 |
0.0000 |
|
2.1857 |
-0.6700 |
0.0000 |
| C2 |
-1.8606 |
-1.3451 |
0.0000 |
|
2.1771 |
0.7289 |
0.0000 |
| C3 |
-0.4977 |
-1.6612 |
0.0000 |
|
0.9705 |
1.4371 |
0.0000 |
| C4 |
-1.3550 |
1.0349 |
0.0000 |
|
0.9847 |
-1.3919 |
0.0000 |
| C5 |
0.0000 |
0.7242 |
0.0000 |
|
-0.2160 |
-0.6912 |
0.0000 |
| C6 |
0.4279 |
-0.6178 |
0.0000 |
|
-0.2242 |
0.7173 |
0.0000 |
| C7 |
1.9019 |
-0.6278 |
0.0000 |
|
-1.6281 |
1.1664 |
0.0000 |
| C8 |
2.3597 |
0.6404 |
0.0000 |
|
-2.4433 |
0.0925 |
0.0000 |
| C9 |
1.2134 |
1.6284 |
0.0000 |
|
-1.6438 |
-1.1924 |
0.0000 |
| H10 |
-3.3456 |
0.2112 |
0.0000 |
|
3.1304 |
-1.1994 |
0.0000 |
| H11 |
-2.5958 |
-2.1403 |
0.0000 |
|
3.1160 |
1.2687 |
0.0000 |
| H12 |
-0.1726 |
-2.6948 |
0.0000 |
|
0.9685 |
2.5207 |
0.0000 |
| H13 |
-1.6916 |
2.0653 |
0.0000 |
|
0.9987 |
-2.4759 |
0.0000 |
| H14 |
2.5071 |
-1.5240 |
0.0000 |
|
-1.9384 |
2.2023 |
0.0000 |
| H15 |
3.3984 |
0.9395 |
0.0000 |
|
-3.5239 |
0.1169 |
0.0000 |
| H16 |
1.2394 |
2.2804 |
0.8789 |
|
-1.8631 |
-1.8069 |
0.8789 |
| H17 |
1.2394 |
2.2804 |
-0.8789 |
|
-1.8631 |
-1.8069 |
-0.8789 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.3989 |
2.4324 |
1.4012 |
2.4017 |
2.7806 |
4.2328 |
4.6914 |
3.8650 |
1.0829 |
2.1504 |
3.4150 |
2.1610 |
5.0258 |
5.7636 |
4.2963 |
4.2963 |
| C2 |
1.3989 |
|
1.3991 |
2.4331 |
2.7827 |
2.4013 |
3.8302 |
4.6641 |
4.2768 |
2.1511 |
1.0830 |
2.1613 |
3.4146 |
4.3713 |
5.7338 |
4.8504 |
4.8504 |
| C3 |
2.4324 |
1.3991 |
| 2.8291 |
2.4367 |
1.3947 |
2.6126 |
3.6691 |
3.7080 |
3.4083 |
2.1522 |
1.0836 |
3.9131 |
3.0079 |
4.6843 |
4.3961 |
4.3961 |
| C4 |
1.4012 |
2.4331 |
2.8291 |
|
1.3902 |
2.4311 |
3.6567 |
3.7357 |
2.6361 |
2.1543 |
3.4090 |
3.9127 |
1.0840 |
4.6329 |
4.7544 |
3.0091 |
3.0091 |
| C5 |
2.4017 |
2.7827 |
2.4367 |
1.3902 |
|
1.4085 |
2.3334 |
2.3612 |
1.5133 |
3.3847 |
3.8657 |
3.4234 |
2.1588 |
3.3674 |
3.4052 |
2.1750 |
2.1750 |
| C6 |
2.7806 |
2.4013 |
1.3947 |
2.4311 |
1.4085 |
|
1.4740 |
2.3054 |
2.3796 |
3.8635 |
3.3854 |
2.1621 |
3.4193 |
2.2680 |
3.3540 |
3.1353 |
3.1353 |
| C7 |
4.2328 |
3.8302 |
2.6126 |
3.6567 |
2.3334 |
1.4740 |
|
1.3483 |
2.3589 |
5.3141 |
4.7452 |
2.9286 |
4.4907 |
1.0814 |
2.1670 |
3.1094 |
3.1094 |
| C8 |
4.6914 |
4.6641 |
3.6691 |
3.7357 |
2.3612 |
2.3054 |
1.3483 |
|
1.5134 |
5.7215 |
5.6824 |
4.1877 |
4.2947 |
2.1694 |
1.0809 |
2.1719 |
2.1719 |
| C9 |
3.8650 |
4.2768 |
3.7080 |
2.6361 |
1.5133 |
2.3796 |
2.3589 |
1.5134 |
| 4.7742 |
5.3585 |
4.5400 |
2.9377 |
3.4075 |
2.2911 |
1.0946 |
1.0946 |
| H10 |
1.0829 |
2.1511 |
3.4083 |
2.1543 |
3.3847 |
3.8635 |
5.3141 |
5.7215 |
4.7742 |
| 2.4682 |
4.3027 |
2.4846 |
6.1045 |
6.7832 |
5.1065 |
5.1065 |
| H11 |
2.1504 |
1.0830 |
2.1522 |
3.4090 |
3.8657 |
3.3854 |
4.7452 |
5.6824 |
5.3585 |
2.4682 |
| 2.4858 |
4.3017 |
5.1400 |
6.7392 |
5.9181 |
5.9181 |
| H12 |
3.4150 |
2.1613 |
1.0836 |
3.9127 |
3.4234 |
2.1621 |
2.9286 |
4.1877 |
4.5400 |
4.3027 |
2.4858 |
| 4.9967 |
2.9243 |
5.0952 |
5.2459 |
5.2459 |
| H13 |
2.1610 |
3.4146 |
3.9131 |
1.0840 |
2.1588 |
3.4193 |
4.4907 |
4.2947 |
2.9377 |
2.4846 |
4.3017 |
4.9967 |
| 5.5238 |
5.2131 |
3.0676 |
3.0676 |
| H14 |
5.0258 |
4.3713 |
3.0079 |
4.6329 |
3.3674 |
2.2680 |
1.0814 |
2.1694 |
3.4075 |
6.1045 |
5.1400 |
2.9243 |
5.5238 |
| 2.6197 |
4.1052 |
4.1052 |
| H15 |
5.7636 |
5.7338 |
4.6843 |
4.7544 |
3.4052 |
3.3540 |
2.1670 |
1.0809 |
2.2911 |
6.7832 |
6.7392 |
5.0952 |
5.2131 |
2.6197 |
| 2.6892 |
2.6892 |
| H16 |
4.2963 |
4.8504 |
4.3961 |
3.0091 |
2.1750 |
3.1353 |
3.1094 |
2.1719 |
1.0946 |
5.1065 |
5.9181 |
5.2459 |
3.0676 |
4.1052 |
2.6892 |
| 1.7579 |
| H17 |
4.2963 |
4.8504 |
4.3961 |
3.0091 |
2.1750 |
3.1353 |
3.1094 |
2.1719 |
1.0946 |
5.1065 |
5.9181 |
5.2459 |
3.0676 |
4.1052 |
2.6892 |
1.7579 |
|
Maximum atom distance is 6.7832Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.760 |
|
C1 |
C4 |
C5 |
118.719 |
|
C2 |
C1 |
C4 |
120.662 |
|
C2 |
C3 |
C6 |
118.520 |
|
C3 |
C6 |
C5 |
120.737 |
|
C3 |
C6 |
C7 |
131.190 |
|
C4 |
C5 |
C6 |
120.602 |
|
C4 |
C5 |
C9 |
130.389 |
|
C5 |
C6 |
C7 |
108.073 |
|
C5 |
C9 |
C8 |
102.548 |
|
C6 |
C5 |
C9 |
109.009 |
|
C6 |
C7 |
C8 |
109.465 |
|
C7 |
C8 |
C9 |
110.904 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
119.544 |
|
C1 |
C4 |
H13 |
120.274 |
|
C2 |
C1 |
H10 |
119.618 |
|
C2 |
C3 |
H12 |
120.512 |
|
C3 |
C2 |
H11 |
119.696 |
|
C4 |
C1 |
H10 |
119.721 |
|
C5 |
C4 |
H13 |
121.007 |
|
C5 |
C9 |
H16 |
112.022 |
|
C5 |
C9 |
H17 |
112.022 |
|
C6 |
C3 |
H12 |
120.969 |
|
C6 |
C7 |
H14 |
124.418 |
|
C7 |
C8 |
H15 |
125.914 |
|
C8 |
C7 |
H14 |
126.117 |
|
C8 |
C9 |
H16 |
111.765 |
|
C8 |
C9 |
H17 |
111.765 |
|
C9 |
C8 |
H15 |
123.181 |
|
H16 |
C9 |
H17 |
106.825 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.