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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
QCISD/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3084 |
0.0054 |
0.0000 |
|
2.1945 |
-0.7160 |
0.0000 |
| C2 |
-1.8907 |
-1.3400 |
0.0000 |
|
2.2114 |
0.6926 |
0.0000 |
| C3 |
-0.5176 |
-1.6676 |
0.0000 |
|
1.0060 |
1.4272 |
0.0000 |
| C4 |
-1.3595 |
1.0537 |
0.0000 |
|
0.9689 |
-1.4212 |
0.0000 |
| C5 |
0.0000 |
0.7304 |
0.0000 |
|
-0.2249 |
-0.6949 |
0.0000 |
| C6 |
0.4207 |
-0.6262 |
0.0000 |
|
-0.2075 |
0.7253 |
0.0000 |
| C7 |
1.9182 |
-0.6521 |
0.0000 |
|
-1.6242 |
1.2111 |
0.0000 |
| C8 |
2.3958 |
0.6175 |
0.0000 |
|
-2.4695 |
0.1503 |
0.0000 |
| C9 |
1.2409 |
1.6446 |
0.0000 |
|
-1.6870 |
-1.1825 |
0.0000 |
| H10 |
-3.3729 |
0.2404 |
0.0000 |
|
3.1349 |
-1.2673 |
0.0000 |
| H11 |
-2.6358 |
-2.1358 |
0.0000 |
|
3.1654 |
1.2203 |
0.0000 |
| H12 |
-0.1986 |
-2.7109 |
0.0000 |
|
1.0238 |
2.5180 |
0.0000 |
| H13 |
-1.6911 |
2.0935 |
0.0000 |
|
0.9642 |
-2.5125 |
0.0000 |
| H14 |
2.5130 |
-1.5629 |
0.0000 |
|
-1.9096 |
2.2609 |
0.0000 |
| H15 |
3.4424 |
0.9101 |
0.0000 |
|
-3.5554 |
0.1942 |
0.0000 |
| H16 |
1.2728 |
2.2855 |
0.8948 |
|
-1.9148 |
-1.7824 |
0.8948 |
| H17 |
1.2728 |
2.2855 |
-0.8948 |
|
-1.9148 |
-1.7824 |
-0.8948 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.4087 |
2.4507 |
1.4140 |
2.4195 |
2.8013 |
4.2774 |
4.7438 |
3.9095 |
1.0901 |
2.1661 |
3.4394 |
2.1774 |
5.0701 |
5.8215 |
4.3387 |
4.3387 |
| C2 |
1.4087 |
|
1.4116 |
2.4519 |
2.8038 |
2.4191 |
3.8705 |
4.7123 |
4.3260 |
2.1666 |
1.0902 |
2.1778 |
3.4392 |
4.4094 |
5.7883 |
4.8941 |
4.8941 |
| C3 |
2.4507 |
1.4116 |
| 2.8486 |
2.4533 |
1.4018 |
2.6390 |
3.7026 |
3.7501 |
3.4341 |
2.1693 |
1.0910 |
3.9399 |
3.0324 |
4.7251 |
4.4310 |
4.4310 |
| C4 |
1.4140 |
2.4519 |
2.8486 |
|
1.3974 |
2.4478 |
3.6950 |
3.7806 |
2.6667 |
2.1715 |
3.4354 |
3.9396 |
1.0913 |
4.6737 |
4.8041 |
3.0409 |
3.0409 |
| C5 |
2.4195 |
2.8038 |
2.4533 |
1.3974 |
|
1.4204 |
2.3645 |
2.3985 |
1.5413 |
3.4083 |
3.8939 |
3.4471 |
2.1720 |
3.4022 |
3.4471 |
2.1998 |
2.1998 |
| C6 |
2.8013 |
2.4191 |
1.4018 |
2.4478 |
1.4204 |
|
1.4977 |
2.3340 |
2.4144 |
3.8913 |
3.4090 |
2.1748 |
3.4433 |
2.2924 |
3.3898 |
3.1630 |
3.1630 |
| C7 |
4.2774 |
3.8705 |
2.6390 |
3.6950 |
2.3645 |
1.4977 |
|
1.3565 |
2.3945 |
5.3658 |
4.7896 |
2.9529 |
4.5349 |
1.0879 |
2.1826 |
3.1379 |
3.1379 |
| C8 |
4.7438 |
4.7123 |
3.7026 |
3.7806 |
2.3985 |
2.3340 |
1.3565 |
|
1.5455 |
5.7810 |
5.7356 |
4.2201 |
4.3452 |
2.1836 |
1.0868 |
2.2009 |
2.2009 |
| C9 |
3.9095 |
4.3260 |
3.7501 |
2.6667 |
1.5413 |
2.4144 |
2.3945 |
1.5455 |
| 4.8227 |
5.4148 |
4.5872 |
2.9661 |
3.4506 |
2.3208 |
1.1011 |
1.1011 |
| H10 |
1.0901 |
2.1666 |
3.4341 |
2.1715 |
3.4083 |
3.8913 |
5.3658 |
5.7810 |
4.8227 |
| 2.4878 |
4.3343 |
2.5025 |
6.1560 |
6.8481 |
5.1542 |
5.1542 |
| H11 |
2.1661 |
1.0902 |
2.1693 |
3.4354 |
3.8939 |
3.4090 |
4.7896 |
5.7356 |
5.4148 |
2.4878 |
| 2.5041 |
4.3335 |
5.1806 |
6.7987 |
5.9687 |
5.9687 |
| H12 |
3.4394 |
2.1778 |
1.0910 |
3.9396 |
3.4471 |
2.1748 |
2.9529 |
4.2201 |
4.5872 |
4.3343 |
2.5041 |
| 5.0309 |
2.9446 |
5.1351 |
5.2849 |
5.2849 |
| H13 |
2.1774 |
3.4392 |
3.9399 |
1.0913 |
2.1720 |
3.4433 |
4.5349 |
4.3452 |
2.9661 |
2.5025 |
4.3335 |
5.0309 |
| 5.5717 |
5.2681 |
3.1020 |
3.1020 |
| H14 |
5.0701 |
4.4094 |
3.0324 |
4.6737 |
3.4022 |
2.2924 |
1.0879 |
2.1836 |
3.4506 |
6.1560 |
5.1806 |
2.9446 |
5.5717 |
| 2.6419 |
4.1411 |
4.1411 |
| H15 |
5.8215 |
5.7883 |
4.7251 |
4.8041 |
3.4471 |
3.3898 |
2.1826 |
1.0868 |
2.3208 |
6.8481 |
6.7987 |
5.1351 |
5.2681 |
2.6419 |
| 2.7202 |
2.7202 |
| H16 |
4.3387 |
4.8941 |
4.4310 |
3.0409 |
2.1998 |
3.1630 |
3.1379 |
2.2009 |
1.1011 |
5.1542 |
5.9687 |
5.2849 |
3.1020 |
4.1411 |
2.7202 |
| 1.7896 |
| H17 |
4.3387 |
4.8941 |
4.4310 |
3.0409 |
2.1998 |
3.1630 |
3.1379 |
2.2009 |
1.1011 |
5.1542 |
5.9687 |
5.2849 |
3.1020 |
4.1411 |
2.7202 |
1.7896 |
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Maximum atom distance is 6.8481Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.669 |
|
C1 |
C4 |
C5 |
118.772 |
|
C2 |
C1 |
C4 |
120.603 |
|
C2 |
C3 |
C6 |
118.597 |
|
C3 |
C6 |
C5 |
120.750 |
|
C3 |
C6 |
C7 |
131.028 |
|
C4 |
C5 |
C6 |
120.608 |
|
C4 |
C5 |
C9 |
130.244 |
|
C5 |
C6 |
C7 |
108.222 |
|
C5 |
C9 |
C8 |
101.974 |
|
C6 |
C5 |
C9 |
109.148 |
|
C6 |
C7 |
C8 |
109.623 |
|
C7 |
C8 |
C9 |
111.033 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
119.636 |
|
C1 |
C4 |
H13 |
120.162 |
|
C2 |
C1 |
H10 |
119.692 |
|
C2 |
C3 |
H12 |
120.423 |
|
C3 |
C2 |
H11 |
119.695 |
|
C4 |
C1 |
H10 |
119.705 |
|
C5 |
C4 |
H13 |
121.065 |
|
C5 |
C9 |
H16 |
111.628 |
|
C5 |
C9 |
H17 |
111.628 |
|
C6 |
C3 |
H12 |
120.980 |
|
C6 |
C7 |
H14 |
124.137 |
|
C7 |
C8 |
H15 |
126.233 |
|
C8 |
C7 |
H14 |
126.239 |
|
C8 |
C9 |
H16 |
111.415 |
|
C8 |
C9 |
H17 |
111.415 |
|
C9 |
C8 |
H15 |
122.734 |
|
H16 |
C9 |
H17 |
108.708 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.