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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
MP2/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3298 |
-0.0149 |
0.0000 |
|
2.2185 |
-0.7118 |
0.0000 |
| C2 |
-1.8927 |
-1.3761 |
0.0000 |
|
2.2273 |
0.7179 |
0.0000 |
| C3 |
-0.5022 |
-1.6951 |
0.0000 |
|
1.0054 |
1.4542 |
0.0000 |
| C4 |
-1.3818 |
1.0554 |
0.0000 |
|
0.9842 |
-1.4334 |
0.0000 |
| C5 |
0.0000 |
0.7416 |
0.0000 |
|
-0.2311 |
-0.7046 |
0.0000 |
| C6 |
0.4394 |
-0.6289 |
0.0000 |
|
-0.2215 |
0.7345 |
0.0000 |
| C7 |
1.9332 |
-0.6414 |
0.0000 |
|
-1.6371 |
1.2118 |
0.0000 |
| C8 |
2.4046 |
0.6573 |
0.0000 |
|
-2.4897 |
0.1247 |
0.0000 |
| C9 |
1.2325 |
1.6641 |
0.0000 |
|
-1.6897 |
-1.1972 |
0.0000 |
| H10 |
-3.4019 |
0.2084 |
0.0000 |
|
3.1676 |
-1.2580 |
0.0000 |
| H11 |
-2.6349 |
-2.1814 |
0.0000 |
|
3.1834 |
1.2518 |
0.0000 |
| H12 |
-0.1728 |
-2.7393 |
0.0000 |
|
1.0178 |
2.5491 |
0.0000 |
| H13 |
-1.7247 |
2.0954 |
0.0000 |
|
0.9859 |
-2.5285 |
0.0000 |
| H14 |
2.5432 |
-1.5473 |
0.0000 |
|
-1.9345 |
2.2627 |
0.0000 |
| H15 |
3.4549 |
0.9593 |
0.0000 |
|
-3.5818 |
0.1650 |
0.0000 |
| H16 |
1.2585 |
2.3168 |
0.8951 |
|
-1.9178 |
-1.8094 |
0.8951 |
| H17 |
1.2585 |
2.3168 |
-0.8951 |
|
-1.9178 |
-1.8094 |
-0.8951 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.4297 |
2.4826 |
1.4298 |
2.4495 |
2.8365 |
4.3088 |
4.7819 |
3.9382 |
1.0951 |
2.1879 |
3.4749 |
2.1954 |
5.1083 |
5.8662 |
4.3720 |
4.3720 |
| C2 |
1.4297 |
|
1.4266 |
2.4846 |
2.8402 |
2.4488 |
3.8958 |
4.7541 |
4.3600 |
2.1883 |
1.0951 |
2.1946 |
3.4757 |
4.4392 |
5.8354 |
4.9365 |
4.9365 |
| C3 |
2.4826 |
1.4266 |
| 2.8877 |
2.4879 |
1.4225 |
2.6536 |
3.7395 |
3.7807 |
3.4686 |
2.1874 |
1.0949 |
3.9828 |
3.0490 |
4.7650 |
4.4718 |
4.4718 |
| C4 |
1.4298 |
2.4846 |
2.8877 |
|
1.4170 |
2.4807 |
3.7240 |
3.8073 |
2.6843 |
2.1905 |
3.4709 |
3.9826 |
1.0951 |
4.7095 |
4.8377 |
3.0600 |
3.0600 |
| C5 |
2.4495 |
2.8402 |
2.4879 |
1.4170 |
|
1.4392 |
2.3769 |
2.4061 |
1.5395 |
3.4434 |
3.9353 |
3.4851 |
2.1926 |
3.4215 |
3.4618 |
2.2060 |
2.2060 |
| C6 |
2.8365 |
2.4488 |
1.4225 |
2.4807 |
1.4392 |
|
1.4939 |
2.3487 |
2.4263 |
3.9315 |
3.4440 |
2.1974 |
3.4793 |
2.2955 |
3.4082 |
3.1859 |
3.1859 |
| C7 |
4.3088 |
3.8958 |
2.6536 |
3.7240 |
2.3769 |
1.4939 |
|
1.3816 |
2.4096 |
5.4024 |
4.8207 |
2.9726 |
4.5684 |
1.0921 |
2.2086 |
3.1635 |
3.1635 |
| C8 |
4.7819 |
4.7541 |
3.7395 |
3.8073 |
2.4061 |
2.3487 |
1.3816 |
|
1.5451 |
5.8239 |
5.7840 |
4.2638 |
4.3726 |
2.2090 |
1.0929 |
2.2066 |
2.2066 |
| C9 |
3.9382 |
4.3600 |
3.7807 |
2.6843 |
1.5395 |
2.4263 |
2.4096 |
1.5451 |
| 4.8577 |
5.4539 |
4.6222 |
2.9885 |
3.4686 |
2.3315 |
1.1082 |
1.1082 |
| H10 |
1.0951 |
2.1883 |
3.4686 |
2.1905 |
3.4434 |
3.9315 |
5.4024 |
5.8239 |
4.8577 |
| 2.5098 |
4.3722 |
2.5247 |
6.1989 |
6.8978 |
5.1929 |
5.1929 |
| H11 |
2.1879 |
1.0951 |
2.1874 |
3.4709 |
3.9353 |
3.4440 |
4.8207 |
5.7840 |
5.4539 |
2.5098 |
| 2.5245 |
4.3726 |
5.2168 |
6.8520 |
6.0161 |
6.0161 |
| H12 |
3.4749 |
2.1946 |
1.0949 |
3.9826 |
3.4851 |
2.1974 |
2.9726 |
4.2638 |
4.6222 |
4.3722 |
2.5245 |
| 5.0777 |
2.9661 |
5.1808 |
5.3305 |
5.3305 |
| H13 |
2.1954 |
3.4757 |
3.9828 |
1.0951 |
2.1926 |
3.4793 |
4.5684 |
4.3726 |
2.9885 |
2.5247 |
4.3726 |
5.0777 |
| 5.6111 |
5.3027 |
3.1224 |
3.1224 |
| H14 |
5.1083 |
4.4392 |
3.0490 |
4.7095 |
3.4215 |
2.2955 |
1.0921 |
2.2090 |
3.4686 |
6.1989 |
5.2168 |
2.9661 |
5.6111 |
| 2.6673 |
4.1693 |
4.1693 |
| H15 |
5.8662 |
5.8354 |
4.7650 |
4.8377 |
3.4618 |
3.4082 |
2.2086 |
1.0929 |
2.3315 |
6.8978 |
6.8520 |
5.1808 |
5.3027 |
2.6673 |
| 2.7328 |
2.7328 |
| H16 |
4.3720 |
4.9365 |
4.4718 |
3.0600 |
2.2060 |
3.1859 |
3.1635 |
2.2066 |
1.1082 |
5.1929 |
6.0161 |
5.3305 |
3.1224 |
4.1693 |
2.7328 |
| 1.7903 |
| H17 |
4.3720 |
4.9365 |
4.4718 |
3.0600 |
2.2060 |
3.1859 |
3.1635 |
2.2066 |
1.1082 |
5.1929 |
6.0161 |
5.3305 |
3.1224 |
4.1693 |
2.7328 |
1.7903 |
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Maximum atom distance is 6.8978Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.723 |
|
C1 |
C4 |
C5 |
118.736 |
|
C2 |
C1 |
C4 |
120.665 |
|
C2 |
C3 |
C6 |
118.530 |
|
C3 |
C6 |
C5 |
120.774 |
|
C3 |
C6 |
C7 |
130.972 |
|
C4 |
C5 |
C6 |
120.572 |
|
C4 |
C5 |
C9 |
130.389 |
|
C5 |
C6 |
C7 |
108.254 |
|
C5 |
C9 |
C8 |
102.523 |
|
C6 |
C5 |
C9 |
109.039 |
|
C6 |
C7 |
C8 |
109.472 |
|
C7 |
C8 |
C9 |
110.711 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
119.528 |
|
C1 |
C4 |
H13 |
120.223 |
|
C2 |
C1 |
H10 |
119.567 |
|
C2 |
C3 |
H12 |
120.429 |
|
C3 |
C2 |
H11 |
119.749 |
|
C4 |
C1 |
H10 |
119.768 |
|
C5 |
C4 |
H13 |
121.042 |
|
C5 |
C9 |
H16 |
111.823 |
|
C5 |
C9 |
H17 |
111.823 |
|
C6 |
C3 |
H12 |
121.041 |
|
C6 |
C7 |
H14 |
124.433 |
|
C7 |
C8 |
H15 |
125.993 |
|
C8 |
C7 |
H14 |
126.095 |
|
C8 |
C9 |
H16 |
111.470 |
|
C8 |
C9 |
H17 |
111.470 |
|
C9 |
C8 |
H15 |
123.296 |
|
H16 |
C9 |
H17 |
107.758 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.