|
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
B3PW91/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2820 |
-0.0140 |
0.0000 |
|
2.1783 |
-0.6802 |
0.0000 |
| C2 |
-1.8561 |
-1.3442 |
0.0000 |
|
2.1768 |
0.7165 |
0.0000 |
| C3 |
-0.4962 |
-1.6584 |
0.0000 |
|
0.9768 |
1.4292 |
0.0000 |
| C4 |
-1.3529 |
1.0318 |
0.0000 |
|
0.9753 |
-1.3941 |
0.0000 |
| C5 |
0.0000 |
0.7255 |
0.0000 |
|
-0.2205 |
-0.6911 |
0.0000 |
| C6 |
0.4313 |
-0.6171 |
0.0000 |
|
-0.2234 |
0.7190 |
0.0000 |
| C7 |
1.8944 |
-0.6243 |
0.0000 |
|
-1.6150 |
1.1705 |
0.0000 |
| C8 |
2.3540 |
0.6414 |
0.0000 |
|
-2.4376 |
0.1044 |
0.0000 |
| C9 |
1.2115 |
1.6225 |
0.0000 |
|
-1.6473 |
-1.1775 |
0.0000 |
| H10 |
-3.3456 |
0.2107 |
0.0000 |
|
3.1233 |
-1.2176 |
0.0000 |
| H11 |
-2.5929 |
-2.1438 |
0.0000 |
|
3.1218 |
1.2543 |
0.0000 |
| H12 |
-0.1699 |
-2.6959 |
0.0000 |
|
0.9812 |
2.5167 |
0.0000 |
| H13 |
-1.6926 |
2.0655 |
0.0000 |
|
0.9847 |
-2.4822 |
0.0000 |
| H14 |
2.5015 |
-1.5243 |
0.0000 |
|
-1.9199 |
2.2125 |
0.0000 |
| H15 |
3.3964 |
0.9423 |
0.0000 |
|
-3.5221 |
0.1346 |
0.0000 |
| H16 |
1.2395 |
2.2836 |
0.8788 |
|
-1.8749 |
-1.7988 |
0.8788 |
| H17 |
1.2395 |
2.2836 |
-0.8788 |
|
-1.8749 |
-1.7988 |
-0.8788 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.3967 |
2.4276 |
1.3989 |
2.3988 |
2.7796 |
4.2207 |
4.6821 |
3.8579 |
1.0871 |
2.1523 |
3.4137 |
2.1614 |
5.0163 |
5.7584 |
4.2956 |
4.2956 |
| C2 |
1.3967 |
|
1.3957 |
2.4287 |
2.7800 |
2.4002 |
3.8189 |
4.6548 |
4.2675 |
2.1533 |
1.0873 |
2.1611 |
3.4136 |
4.3613 |
5.7286 |
4.8493 |
4.8493 |
| C3 |
2.4276 |
1.3957 |
| 2.8233 |
2.4350 |
1.3946 |
2.6047 |
3.6624 |
3.6988 |
3.4078 |
2.1521 |
1.0876 |
3.9114 |
3.0008 |
4.6815 |
4.3960 |
4.3960 |
| C4 |
1.3989 |
2.4287 |
2.8233 |
|
1.3871 |
2.4295 |
3.6452 |
3.7274 |
2.6316 |
2.1553 |
3.4090 |
3.9109 |
1.0881 |
4.6250 |
4.7502 |
3.0100 |
3.0100 |
| C5 |
2.3988 |
2.7800 |
2.4350 |
1.3871 |
|
1.4101 |
2.3260 |
2.3555 |
1.5075 |
3.3850 |
3.8672 |
3.4256 |
2.1588 |
3.3644 |
3.4033 |
2.1763 |
2.1763 |
| C6 |
2.7796 |
2.4002 |
1.3946 |
2.4295 |
1.4101 |
|
1.4631 |
2.2979 |
2.3716 |
3.8666 |
3.3877 |
2.1640 |
3.4216 |
2.2603 |
3.3501 |
3.1368 |
3.1368 |
| C7 |
4.2207 |
3.8189 |
2.6047 |
3.6452 |
2.3260 |
1.4631 |
|
1.3465 |
2.3482 |
5.3061 |
4.7376 |
2.9246 |
4.4834 |
1.0857 |
2.1703 |
3.1075 |
3.1075 |
| C8 |
4.6821 |
4.6548 |
3.6624 |
3.7274 |
2.3555 |
2.2979 |
1.3465 |
|
1.5059 |
5.7159 |
5.6770 |
4.1842 |
4.2898 |
2.1707 |
1.0850 |
2.1705 |
2.1705 |
| C9 |
3.8579 |
4.2675 |
3.6988 |
2.6316 |
1.5075 |
2.3716 |
2.3482 |
1.5059 |
| 4.7708 |
5.3533 |
4.5340 |
2.9377 |
3.4009 |
2.2883 |
1.1001 |
1.1001 |
| H10 |
1.0871 |
2.1533 |
3.4078 |
2.1553 |
3.3850 |
3.8666 |
5.3061 |
5.7159 |
4.7708 |
| 2.4719 |
4.3051 |
2.4845 |
6.0992 |
6.7816 |
5.1081 |
5.1081 |
| H11 |
2.1523 |
1.0873 |
2.1521 |
3.4090 |
3.8672 |
3.3877 |
4.7376 |
5.6770 |
5.3533 |
2.4719 |
| 2.4851 |
4.3045 |
5.1319 |
6.7376 |
5.9212 |
5.9212 |
| H12 |
3.4137 |
2.1611 |
1.0876 |
3.9109 |
3.4256 |
2.1640 |
2.9246 |
4.1842 |
4.5340 |
4.3051 |
2.4851 |
| 4.9989 |
2.9171 |
5.0946 |
5.2492 |
5.2492 |
| H13 |
2.1614 |
3.4136 |
3.9114 |
1.0881 |
2.1588 |
3.4216 |
4.4834 |
4.2898 |
2.9377 |
2.4845 |
4.3045 |
4.9989 |
| 5.5206 |
5.2115 |
3.0687 |
3.0687 |
| H14 |
5.0163 |
4.3613 |
3.0008 |
4.6250 |
3.3644 |
2.2603 |
1.0857 |
2.1707 |
3.4009 |
6.0992 |
5.1319 |
2.9171 |
5.5206 |
| 2.6239 |
4.1067 |
4.1067 |
| H15 |
5.7584 |
5.7286 |
4.6815 |
4.7502 |
3.4033 |
3.3501 |
2.1703 |
1.0850 |
2.2883 |
6.7816 |
6.7376 |
5.0946 |
5.2115 |
2.6239 |
| 2.6877 |
2.6877 |
| H16 |
4.2956 |
4.8493 |
4.3960 |
3.0100 |
2.1763 |
3.1368 |
3.1075 |
2.1705 |
1.1001 |
5.1081 |
5.9212 |
5.2492 |
3.0687 |
4.1067 |
2.6877 |
| 1.7577 |
| H17 |
4.2956 |
4.8493 |
4.3960 |
3.0100 |
2.1763 |
3.1368 |
3.1075 |
2.1705 |
1.1001 |
5.1081 |
5.9212 |
5.2492 |
3.0687 |
4.1067 |
2.6877 |
1.7577 |
|
Maximum atom distance is 6.7816Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.766 |
|
C1 |
C4 |
C5 |
118.862 |
|
C2 |
C1 |
C4 |
120.626 |
|
C2 |
C3 |
C6 |
118.682 |
|
C3 |
C6 |
C5 |
120.496 |
|
C3 |
C6 |
C7 |
131.413 |
|
C4 |
C5 |
C6 |
120.568 |
|
C4 |
C5 |
C9 |
130.727 |
|
C5 |
C6 |
C7 |
108.091 |
|
C5 |
C9 |
C8 |
102.830 |
|
C6 |
C5 |
C9 |
108.705 |
|
C6 |
C7 |
C8 |
109.677 |
|
C7 |
C8 |
C9 |
110.697 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
119.584 |
|
C1 |
C4 |
H13 |
120.192 |
|
C2 |
C1 |
H10 |
119.686 |
|
C2 |
C3 |
H12 |
120.471 |
|
C3 |
C2 |
H11 |
119.650 |
|
C4 |
C1 |
H10 |
119.688 |
|
C5 |
C4 |
H13 |
120.947 |
|
C5 |
C9 |
H16 |
112.210 |
|
C5 |
C9 |
H17 |
112.210 |
|
C6 |
C3 |
H12 |
120.847 |
|
C6 |
C7 |
H14 |
124.283 |
|
C7 |
C8 |
H15 |
126.055 |
|
C8 |
C7 |
H14 |
126.040 |
|
C8 |
C9 |
H16 |
111.855 |
|
C8 |
C9 |
H17 |
111.855 |
|
C9 |
C8 |
H15 |
123.248 |
|
H16 |
C9 |
H17 |
106.047 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.