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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
B3PW91/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2776 |
-0.0122 |
0.0000 |
|
2.1705 |
-0.6903 |
0.0000 |
| C2 |
-1.8537 |
-1.3399 |
0.0000 |
|
2.1764 |
0.7035 |
0.0000 |
| C3 |
-0.4969 |
-1.6550 |
0.0000 |
|
0.9827 |
1.4213 |
0.0000 |
| C4 |
-1.3495 |
1.0308 |
0.0000 |
|
0.9662 |
-1.3965 |
0.0000 |
| C5 |
0.0000 |
0.7240 |
0.0000 |
|
-0.2231 |
-0.6888 |
0.0000 |
| C6 |
0.4296 |
-0.6167 |
0.0000 |
|
-0.2187 |
0.7191 |
0.0000 |
| C7 |
1.8909 |
-0.6248 |
0.0000 |
|
-1.6063 |
1.1770 |
0.0000 |
| C8 |
2.3509 |
0.6377 |
0.0000 |
|
-2.4330 |
0.1177 |
0.0000 |
| C9 |
1.2105 |
1.6190 |
0.0000 |
|
-1.6504 |
-1.1672 |
0.0000 |
| H10 |
-3.3397 |
0.2131 |
0.0000 |
|
3.1115 |
-1.2318 |
0.0000 |
| H11 |
-2.5907 |
-2.1375 |
0.0000 |
|
3.1233 |
1.2352 |
0.0000 |
| H12 |
-0.1716 |
-2.6913 |
0.0000 |
|
0.9925 |
2.5074 |
0.0000 |
| H13 |
-1.6879 |
2.0635 |
0.0000 |
|
0.9699 |
-2.4832 |
0.0000 |
| H14 |
2.4954 |
-1.5246 |
0.0000 |
|
-1.9042 |
2.2194 |
0.0000 |
| H15 |
3.3917 |
0.9382 |
0.0000 |
|
-3.5158 |
0.1526 |
0.0000 |
| H16 |
1.2390 |
2.2806 |
0.8770 |
|
-1.8814 |
-1.7878 |
0.8770 |
| H17 |
1.2390 |
2.2806 |
-0.8770 |
|
-1.8814 |
-1.7878 |
-0.8770 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.3938 |
2.4227 |
1.3961 |
2.3936 |
2.7739 |
4.2132 |
4.6739 |
3.8506 |
1.0857 |
2.1483 |
3.4078 |
2.1578 |
5.0069 |
5.7484 |
4.2886 |
4.2886 |
| C2 |
1.3938 |
|
1.3929 |
2.4238 |
2.7742 |
2.3952 |
3.8123 |
4.6465 |
4.2596 |
2.1494 |
1.0859 |
2.1577 |
3.4075 |
4.3531 |
5.7188 |
4.8417 |
4.8417 |
| C3 |
2.4227 |
1.3929 |
| 2.8179 |
2.4303 |
1.3915 |
2.6005 |
3.6560 |
3.6924 |
3.4016 |
2.1487 |
1.0862 |
3.9045 |
2.9952 |
4.6739 |
4.3898 |
4.3898 |
| C4 |
1.3961 |
2.4238 |
2.8179 |
|
1.3840 |
2.4248 |
3.6389 |
3.7212 |
2.6267 |
2.1516 |
3.4028 |
3.9040 |
1.0867 |
4.6167 |
4.7422 |
3.0052 |
3.0052 |
| C5 |
2.3936 |
2.7742 |
2.4303 |
1.3840 |
|
1.4079 |
2.3226 |
2.3525 |
1.5054 |
3.3786 |
3.8600 |
3.4196 |
2.1548 |
3.3591 |
3.3985 |
2.1742 |
2.1742 |
| C6 |
2.7739 |
2.3952 |
1.3915 |
2.4248 |
1.4079 |
|
1.4613 |
2.2945 |
2.3681 |
3.8596 |
3.3816 |
2.1599 |
3.4158 |
2.2565 |
3.3454 |
3.1334 |
3.1334 |
| C7 |
4.2132 |
3.8123 |
2.6005 |
3.6389 |
2.3226 |
1.4613 |
|
1.3437 |
2.3446 |
5.2972 |
4.7300 |
2.9196 |
4.4760 |
1.0840 |
2.1669 |
3.1041 |
3.1041 |
| C8 |
4.6739 |
4.6465 |
3.6560 |
3.7212 |
2.3525 |
2.2945 |
1.3437 |
|
1.5045 |
5.7064 |
5.6676 |
4.1767 |
4.2830 |
2.1671 |
1.0833 |
2.1690 |
2.1690 |
| C9 |
3.8506 |
4.2596 |
3.6924 |
2.6267 |
1.5054 |
2.3681 |
2.3446 |
1.5045 |
| 4.7624 |
5.3442 |
4.5264 |
2.9322 |
3.3960 |
2.2850 |
1.0989 |
1.0989 |
| H10 |
1.0857 |
2.1494 |
3.4016 |
2.1516 |
3.3786 |
3.8596 |
5.2972 |
5.7064 |
4.7624 |
| 2.4670 |
4.2979 |
2.4805 |
6.0884 |
6.7704 |
5.0998 |
5.0998 |
| H11 |
2.1483 |
1.0859 |
2.1487 |
3.4028 |
3.8600 |
3.3816 |
4.7300 |
5.6676 |
5.3442 |
2.4670 |
| 2.4817 |
4.2969 |
5.1229 |
6.7268 |
5.9123 |
5.9123 |
| H12 |
3.4078 |
2.1577 |
1.0862 |
3.9040 |
3.4196 |
2.1599 |
2.9196 |
4.1767 |
4.5264 |
4.2979 |
2.4817 |
| 4.9907 |
2.9110 |
5.0862 |
5.2419 |
5.2419 |
| H13 |
2.1578 |
3.4075 |
3.9045 |
1.0867 |
2.1548 |
3.4158 |
4.4760 |
4.2830 |
2.9322 |
2.4805 |
4.2969 |
4.9907 |
| 5.5113 |
5.2027 |
3.0631 |
3.0631 |
| H14 |
5.0069 |
4.3531 |
2.9952 |
4.6167 |
3.3591 |
2.2565 |
1.0840 |
2.1671 |
3.3960 |
6.0884 |
5.1229 |
2.9110 |
5.5113 |
| 2.6208 |
4.1021 |
4.1021 |
| H15 |
5.7484 |
5.7188 |
4.6739 |
4.7422 |
3.3985 |
3.3454 |
2.1669 |
1.0833 |
2.2850 |
6.7704 |
6.7268 |
5.0862 |
5.2027 |
2.6208 |
| 2.6843 |
2.6843 |
| H16 |
4.2886 |
4.8417 |
4.3898 |
3.0052 |
2.1742 |
3.1334 |
3.1041 |
2.1690 |
1.0989 |
5.0998 |
5.9123 |
5.2419 |
3.0631 |
4.1021 |
2.6843 |
| 1.7540 |
| H17 |
4.2886 |
4.8417 |
4.3898 |
3.0052 |
2.1742 |
3.1334 |
3.1041 |
2.1690 |
1.0989 |
5.0998 |
5.9123 |
5.2419 |
3.0631 |
4.1021 |
2.6843 |
1.7540 |
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Maximum atom distance is 6.7704Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.775 |
|
C1 |
C4 |
C5 |
118.854 |
|
C2 |
C1 |
C4 |
120.633 |
|
C2 |
C3 |
C6 |
118.675 |
|
C3 |
C6 |
C5 |
120.486 |
|
C3 |
C6 |
C7 |
131.430 |
|
C4 |
C5 |
C6 |
120.577 |
|
C4 |
C5 |
C9 |
130.714 |
|
C5 |
C6 |
C7 |
108.084 |
|
C5 |
C9 |
C8 |
102.813 |
|
C6 |
C5 |
C9 |
108.709 |
|
C6 |
C7 |
C8 |
109.705 |
|
C7 |
C8 |
C9 |
110.689 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
119.558 |
|
C1 |
C4 |
H13 |
120.197 |
|
C2 |
C1 |
H10 |
119.677 |
|
C2 |
C3 |
H12 |
120.499 |
|
C3 |
C2 |
H11 |
119.667 |
|
C4 |
C1 |
H10 |
119.690 |
|
C5 |
C4 |
H13 |
120.949 |
|
C5 |
C9 |
H16 |
112.258 |
|
C5 |
C9 |
H17 |
112.258 |
|
C6 |
C3 |
H12 |
120.826 |
|
C6 |
C7 |
H14 |
124.213 |
|
C7 |
C8 |
H15 |
126.124 |
|
C8 |
C7 |
H14 |
126.083 |
|
C8 |
C9 |
H16 |
111.902 |
|
C8 |
C9 |
H17 |
111.902 |
|
C9 |
C8 |
H15 |
123.187 |
|
H16 |
C9 |
H17 |
105.886 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.