|
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
CID/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2701 |
-0.0083 |
0.0000 |
|
2.1635 |
-0.6876 |
0.0000 |
| C2 |
-1.8502 |
-1.3313 |
0.0000 |
|
2.1691 |
0.7004 |
0.0000 |
| C3 |
-0.4985 |
-1.6463 |
0.0000 |
|
0.9790 |
1.4144 |
0.0000 |
| C4 |
-1.3441 |
1.0286 |
0.0000 |
|
0.9644 |
-1.3909 |
0.0000 |
| C5 |
0.0000 |
0.7189 |
0.0000 |
|
-0.2203 |
-0.6843 |
0.0000 |
| C6 |
0.4222 |
-0.6128 |
0.0000 |
|
-0.2142 |
0.7127 |
0.0000 |
| C7 |
1.8890 |
-0.6249 |
0.0000 |
|
-1.6067 |
1.1736 |
0.0000 |
| C8 |
2.3449 |
0.6270 |
0.0000 |
|
-2.4243 |
0.1215 |
0.0000 |
| C9 |
1.2095 |
1.6150 |
0.0000 |
|
-1.6462 |
-1.1667 |
0.0000 |
| H10 |
-3.3254 |
0.2168 |
0.0000 |
|
3.0991 |
-1.2252 |
0.0000 |
| H11 |
-2.5837 |
-2.1230 |
0.0000 |
|
3.1098 |
1.2293 |
0.0000 |
| H12 |
-0.1770 |
-2.6770 |
0.0000 |
|
0.9887 |
2.4940 |
0.0000 |
| H13 |
-1.6785 |
2.0557 |
0.0000 |
|
0.9680 |
-2.4711 |
0.0000 |
| H14 |
2.4896 |
-1.5198 |
0.0000 |
|
-1.9042 |
2.2094 |
0.0000 |
| H15 |
3.3810 |
0.9221 |
0.0000 |
|
-3.5009 |
0.1581 |
0.0000 |
| H16 |
1.2390 |
2.2652 |
0.8753 |
|
-1.8735 |
-1.7767 |
0.8753 |
| H17 |
1.2390 |
2.2652 |
-0.8753 |
|
-1.8735 |
-1.7767 |
-0.8753 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.3880 |
2.4127 |
1.3902 |
2.3837 |
2.7594 |
4.2045 |
4.6585 |
3.8396 |
1.0791 |
2.1377 |
3.3915 |
2.1471 |
4.9939 |
5.7271 |
4.2719 |
4.2719 |
| C2 |
1.3880 |
|
1.3879 |
2.4136 |
2.7617 |
2.3833 |
3.8053 |
4.6297 |
4.2477 |
2.1384 |
1.0792 |
2.1472 |
3.3913 |
4.3439 |
5.6959 |
4.8213 |
4.8213 |
| C3 |
2.4127 |
1.3879 |
| 2.8054 |
2.4172 |
1.3841 |
2.5968 |
3.6405 |
3.6815 |
3.3856 |
2.1389 |
1.0797 |
3.8855 |
2.9908 |
4.6527 |
4.3687 |
4.3687 |
| C4 |
1.3902 |
2.4136 |
2.8054 |
|
1.3794 |
2.4113 |
3.6314 |
3.7108 |
2.6201 |
2.1411 |
3.3865 |
3.8850 |
1.0801 |
4.6034 |
4.7263 |
2.9947 |
2.9947 |
| C5 |
2.3837 |
2.7617 |
2.4172 |
1.3794 |
|
1.3971 |
2.3182 |
2.3467 |
1.5053 |
3.3631 |
3.8408 |
3.4005 |
2.1458 |
3.3481 |
3.3871 |
2.1662 |
2.1662 |
| C6 |
2.7594 |
2.3833 |
1.3841 |
2.4113 |
1.3971 |
|
1.4668 |
2.2878 |
2.3628 |
3.8384 |
3.3639 |
2.1494 |
3.3962 |
2.2575 |
3.3332 |
3.1171 |
3.1171 |
| C7 |
4.2045 |
3.8053 |
2.5968 |
3.6314 |
2.3182 |
1.4668 |
|
1.3324 |
2.3407 |
5.2819 |
4.7168 |
2.9119 |
4.4623 |
1.0777 |
2.1493 |
3.0889 |
3.0889 |
| C8 |
4.6585 |
4.6297 |
3.6405 |
3.7108 |
2.3467 |
2.2878 |
1.3324 |
|
1.5050 |
5.6851 |
5.6439 |
4.1565 |
4.2695 |
2.1517 |
1.0773 |
2.1616 |
2.1616 |
| C9 |
3.8396 |
4.2477 |
3.6815 |
2.6201 |
1.5053 |
2.3628 |
2.3407 |
1.5050 |
| 4.7456 |
5.3254 |
4.5104 |
2.9215 |
3.3860 |
2.2793 |
1.0908 |
1.0908 |
| H10 |
1.0791 |
2.1384 |
3.3856 |
2.1411 |
3.3631 |
3.8384 |
5.2819 |
5.6851 |
4.7456 |
| 2.4545 |
4.2763 |
2.4686 |
6.0687 |
6.7434 |
5.0790 |
5.0790 |
| H11 |
2.1377 |
1.0792 |
2.1389 |
3.3865 |
3.8408 |
3.3639 |
4.7168 |
5.6439 |
5.3254 |
2.4545 |
| 2.4696 |
4.2755 |
5.1090 |
6.6970 |
5.8852 |
5.8852 |
| H12 |
3.3915 |
2.1472 |
1.0797 |
3.8850 |
3.4005 |
2.1494 |
2.9119 |
4.1565 |
4.5104 |
4.2763 |
2.4696 |
| 4.9651 |
2.9068 |
5.0609 |
5.2150 |
5.2150 |
| H13 |
2.1471 |
3.3913 |
3.8855 |
1.0801 |
2.1458 |
3.3962 |
4.4623 |
4.2695 |
2.9215 |
2.4686 |
4.2755 |
4.9651 |
| 5.4915 |
5.1849 |
3.0532 |
3.0532 |
| H14 |
4.9939 |
4.3439 |
2.9908 |
4.6034 |
3.3481 |
2.2575 |
1.0777 |
2.1517 |
3.3860 |
6.0687 |
5.1090 |
2.9068 |
5.4915 |
| 2.5995 |
4.0812 |
4.0812 |
| H15 |
5.7271 |
5.6959 |
4.6527 |
4.7263 |
3.3871 |
3.3332 |
2.1493 |
1.0773 |
2.2793 |
6.7434 |
6.6970 |
5.0609 |
5.1849 |
2.5995 |
| 2.6754 |
2.6754 |
| H16 |
4.2719 |
4.8213 |
4.3687 |
2.9947 |
2.1662 |
3.1171 |
3.0889 |
2.1616 |
1.0908 |
5.0790 |
5.8852 |
5.2150 |
3.0532 |
4.0812 |
2.6754 |
| 1.7506 |
| H17 |
4.2719 |
4.8213 |
4.3687 |
2.9947 |
2.1662 |
3.1171 |
3.0889 |
2.1616 |
1.0908 |
5.0790 |
5.8852 |
5.2150 |
3.0532 |
4.0812 |
2.6754 |
1.7506 |
|
Maximum atom distance is 6.7434Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.725 |
|
C1 |
C4 |
C5 |
118.789 |
|
C2 |
C1 |
C4 |
120.629 |
|
C2 |
C3 |
C6 |
118.583 |
|
C3 |
C6 |
C5 |
120.707 |
|
C3 |
C6 |
C7 |
131.228 |
|
C4 |
C5 |
C6 |
120.566 |
|
C4 |
C5 |
C9 |
130.494 |
|
C5 |
C6 |
C7 |
108.064 |
|
C5 |
C9 |
C8 |
102.441 |
|
C6 |
C5 |
C9 |
108.940 |
|
C6 |
C7 |
C8 |
109.538 |
|
C7 |
C8 |
C9 |
111.016 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
119.578 |
|
C1 |
C4 |
H13 |
120.204 |
|
C2 |
C1 |
H10 |
119.650 |
|
C2 |
C3 |
H12 |
120.443 |
|
C3 |
C2 |
H11 |
119.697 |
|
C4 |
C1 |
H10 |
119.721 |
|
C5 |
C4 |
H13 |
121.007 |
|
C5 |
C9 |
H16 |
112.124 |
|
C5 |
C9 |
H17 |
112.124 |
|
C6 |
C3 |
H12 |
120.974 |
|
C6 |
C7 |
H14 |
124.341 |
|
C7 |
C8 |
H15 |
125.909 |
|
C8 |
C7 |
H14 |
126.120 |
|
C8 |
C9 |
H16 |
111.771 |
|
C8 |
C9 |
H17 |
111.771 |
|
C9 |
C8 |
H15 |
123.074 |
|
H16 |
C9 |
H17 |
106.725 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.