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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**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2815 |
-0.0140 |
0.0000 |
|
2.1792 |
-0.6757 |
0.0000 |
| C2 |
-1.8556 |
-1.3440 |
0.0000 |
|
2.1748 |
0.7209 |
0.0000 |
| C3 |
-0.4960 |
-1.6585 |
0.0000 |
|
0.9738 |
1.4312 |
0.0000 |
| C4 |
-1.3529 |
1.0318 |
0.0000 |
|
0.9781 |
-1.3922 |
0.0000 |
| C5 |
0.0000 |
0.7254 |
0.0000 |
|
-0.2191 |
-0.6916 |
0.0000 |
| C6 |
0.4314 |
-0.6170 |
0.0000 |
|
-0.2249 |
0.7185 |
0.0000 |
| C7 |
1.8943 |
-0.6241 |
0.0000 |
|
-1.6173 |
1.1670 |
0.0000 |
| C8 |
2.3534 |
0.6417 |
0.0000 |
|
-2.4374 |
0.0990 |
0.0000 |
| C9 |
1.2110 |
1.6218 |
0.0000 |
|
-1.6443 |
-1.1803 |
0.0000 |
| H10 |
-3.3446 |
0.2102 |
0.0000 |
|
3.1249 |
-1.2105 |
0.0000 |
| H11 |
-2.5922 |
-2.1429 |
0.0000 |
|
3.1183 |
1.2599 |
0.0000 |
| H12 |
-0.1697 |
-2.6952 |
0.0000 |
|
0.9758 |
2.5181 |
0.0000 |
| H13 |
-1.6923 |
2.0649 |
0.0000 |
|
0.9897 |
-2.4796 |
0.0000 |
| H14 |
2.5018 |
-1.5230 |
0.0000 |
|
-1.9250 |
2.2074 |
0.0000 |
| H15 |
3.3952 |
0.9424 |
0.0000 |
|
-3.5213 |
0.1271 |
0.0000 |
| H16 |
1.2384 |
2.2823 |
0.8783 |
|
-1.8699 |
-1.8017 |
0.8783 |
| H17 |
1.2384 |
2.2823 |
-0.8783 |
|
-1.8699 |
-1.8017 |
-0.8783 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.3966 |
2.4273 |
1.3986 |
2.3983 |
2.7791 |
4.2201 |
4.6811 |
3.8566 |
1.0865 |
2.1514 |
3.4130 |
2.1608 |
5.0156 |
5.7567 |
4.2935 |
4.2935 |
| C2 |
1.3966 |
|
1.3954 |
2.4285 |
2.7796 |
2.3997 |
3.8183 |
4.6539 |
4.2662 |
2.1524 |
1.0866 |
2.1605 |
3.4128 |
4.3610 |
5.7270 |
4.8471 |
4.8471 |
| C3 |
2.4273 |
1.3954 |
| 2.8234 |
2.4350 |
1.3945 |
2.6045 |
3.6620 |
3.6979 |
3.4067 |
2.1514 |
1.0869 |
3.9108 |
3.0009 |
4.6804 |
4.3942 |
4.3942 |
| C4 |
1.3986 |
2.4285 |
2.8234 |
|
1.3871 |
2.4295 |
3.6450 |
3.7268 |
2.6309 |
2.1545 |
3.4080 |
3.9103 |
1.0874 |
4.6244 |
4.7489 |
3.0083 |
3.0083 |
| C5 |
2.3983 |
2.7796 |
2.4350 |
1.3871 |
|
1.4101 |
2.3258 |
2.3549 |
1.5067 |
3.3840 |
3.8661 |
3.4249 |
2.1583 |
3.3637 |
3.4021 |
2.1746 |
2.1746 |
| C6 |
2.7791 |
2.3997 |
1.3945 |
2.4295 |
1.4101 |
|
1.4629 |
2.2975 |
2.3707 |
3.8655 |
3.3868 |
2.1634 |
3.4210 |
2.2599 |
3.3490 |
3.1351 |
3.1351 |
| C7 |
4.2201 |
3.8183 |
2.6045 |
3.6450 |
2.3258 |
1.4629 |
|
1.3465 |
2.3475 |
5.3048 |
4.7366 |
2.9240 |
4.4826 |
1.0849 |
2.1694 |
3.1062 |
3.1062 |
| C8 |
4.6811 |
4.6539 |
3.6620 |
3.7268 |
2.3549 |
2.2975 |
1.3465 |
|
1.5052 |
5.7143 |
5.6757 |
4.1835 |
4.2888 |
2.1697 |
1.0843 |
2.1694 |
2.1694 |
| C9 |
3.8566 |
4.2662 |
3.6979 |
2.6309 |
1.5067 |
2.3707 |
2.3475 |
1.5052 |
| 4.7693 |
5.3514 |
4.5325 |
2.9370 |
3.3994 |
2.2874 |
1.0992 |
1.0992 |
| H10 |
1.0865 |
2.1524 |
3.4067 |
2.1545 |
3.3840 |
3.8655 |
5.3048 |
5.7143 |
4.7693 |
| 2.4704 |
4.3036 |
2.4839 |
6.0978 |
6.7794 |
5.1057 |
5.1057 |
| H11 |
2.1514 |
1.0866 |
2.1514 |
3.4080 |
3.8661 |
3.3868 |
4.7366 |
5.6757 |
5.3514 |
2.4704 |
| 2.4847 |
4.3029 |
5.1316 |
6.7355 |
5.9184 |
5.9184 |
| H12 |
3.4130 |
2.1605 |
1.0869 |
3.9103 |
3.4249 |
2.1634 |
2.9240 |
4.1835 |
4.5325 |
4.3036 |
2.4847 |
| 4.9977 |
2.9173 |
5.0932 |
5.2469 |
5.2469 |
| H13 |
2.1608 |
3.4128 |
3.9108 |
1.0874 |
2.1583 |
3.4210 |
4.4826 |
4.2888 |
2.9370 |
2.4839 |
4.3029 |
4.9977 |
| 5.5193 |
5.2099 |
3.0672 |
3.0672 |
| H14 |
5.0156 |
4.3610 |
3.0009 |
4.6244 |
3.3637 |
2.2599 |
1.0849 |
2.1697 |
3.3994 |
6.0978 |
5.1316 |
2.9173 |
5.5193 |
| 2.6222 |
4.1046 |
4.1046 |
| H15 |
5.7567 |
5.7270 |
4.6804 |
4.7489 |
3.4021 |
3.3490 |
2.1694 |
1.0843 |
2.2874 |
6.7794 |
6.7355 |
5.0932 |
5.2099 |
2.6222 |
| 2.6867 |
2.6867 |
| H16 |
4.2935 |
4.8471 |
4.3942 |
3.0083 |
2.1746 |
3.1351 |
3.1062 |
2.1694 |
1.0992 |
5.1057 |
5.9184 |
5.2469 |
3.0672 |
4.1046 |
2.6867 |
| 1.7565 |
| H17 |
4.2935 |
4.8471 |
4.3942 |
3.0083 |
2.1746 |
3.1351 |
3.1062 |
2.1694 |
1.0992 |
5.1057 |
5.9184 |
5.2469 |
3.0672 |
4.1046 |
2.6867 |
1.7565 |
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Maximum atom distance is 6.7794Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.779 |
|
C1 |
C4 |
C5 |
118.842 |
|
C2 |
C1 |
C4 |
120.641 |
|
C2 |
C3 |
C6 |
118.665 |
|
C3 |
C6 |
C5 |
120.498 |
|
C3 |
C6 |
C7 |
131.412 |
|
C4 |
C5 |
C6 |
120.575 |
|
C4 |
C5 |
C9 |
130.732 |
|
C5 |
C6 |
C7 |
108.090 |
|
C5 |
C9 |
C8 |
102.865 |
|
C6 |
C5 |
C9 |
108.693 |
|
C6 |
C7 |
C8 |
109.665 |
|
C7 |
C8 |
C9 |
110.688 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
119.562 |
|
C1 |
C4 |
H13 |
120.207 |
|
C2 |
C1 |
H10 |
119.666 |
|
C2 |
C3 |
H12 |
120.495 |
|
C3 |
C2 |
H11 |
119.659 |
|
C4 |
C1 |
H10 |
119.693 |
|
C5 |
C4 |
H13 |
120.951 |
|
C5 |
C9 |
H16 |
112.178 |
|
C5 |
C9 |
H17 |
112.178 |
|
C6 |
C3 |
H12 |
120.840 |
|
C6 |
C7 |
H14 |
124.327 |
|
C7 |
C8 |
H15 |
126.038 |
|
C8 |
C7 |
H14 |
126.008 |
|
C8 |
C9 |
H16 |
111.860 |
|
C8 |
C9 |
H17 |
111.860 |
|
C9 |
C8 |
H15 |
123.275 |
|
H16 |
C9 |
H17 |
106.063 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.