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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
mPW1PW91/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2781 |
-0.0140 |
0.0000 |
|
2.1759 |
-0.6747 |
0.0000 |
| C2 |
-1.8528 |
-1.3421 |
0.0000 |
|
2.1716 |
0.7198 |
0.0000 |
| C3 |
-0.4952 |
-1.6561 |
0.0000 |
|
0.9723 |
1.4292 |
0.0000 |
| C4 |
-1.3509 |
1.0303 |
0.0000 |
|
0.9767 |
-1.3902 |
0.0000 |
| C5 |
0.0000 |
0.7242 |
0.0000 |
|
-0.2187 |
-0.6903 |
0.0000 |
| C6 |
0.4305 |
-0.6160 |
0.0000 |
|
-0.2243 |
0.7173 |
0.0000 |
| C7 |
1.8921 |
-0.6230 |
0.0000 |
|
-1.6155 |
1.1654 |
0.0000 |
| C8 |
2.3498 |
0.6408 |
0.0000 |
|
-2.4336 |
0.0988 |
0.0000 |
| C9 |
1.2090 |
1.6196 |
0.0000 |
|
-1.6417 |
-1.1788 |
0.0000 |
| H10 |
-3.3396 |
0.2097 |
0.0000 |
|
3.1203 |
-1.2086 |
0.0000 |
| H11 |
-2.5884 |
-2.1396 |
0.0000 |
|
3.1137 |
1.2580 |
0.0000 |
| H12 |
-0.1692 |
-2.6912 |
0.0000 |
|
0.9741 |
2.5145 |
0.0000 |
| H13 |
-1.6897 |
2.0619 |
0.0000 |
|
0.9880 |
-2.4760 |
0.0000 |
| H14 |
2.4989 |
-1.5204 |
0.0000 |
|
-1.9230 |
2.2041 |
0.0000 |
| H15 |
3.3900 |
0.9411 |
0.0000 |
|
-3.5159 |
0.1267 |
0.0000 |
| H16 |
1.2360 |
2.2784 |
0.8774 |
|
-1.8664 |
-1.7987 |
0.8774 |
| H17 |
1.2360 |
2.2784 |
-0.8774 |
|
-1.8664 |
-1.7987 |
-0.8774 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.3945 |
2.4239 |
1.3965 |
2.3947 |
2.7747 |
4.2144 |
4.6740 |
3.8507 |
1.0848 |
2.1482 |
3.4081 |
2.1577 |
5.0089 |
5.7480 |
4.2864 |
4.2864 |
| C2 |
1.3945 |
|
1.3934 |
2.4249 |
2.7753 |
2.3960 |
3.8133 |
4.6469 |
4.2598 |
2.1491 |
1.0850 |
2.1575 |
3.4079 |
4.3554 |
5.7184 |
4.8392 |
4.8392 |
| C3 |
2.4239 |
1.3934 |
| 2.8194 |
2.4312 |
1.3924 |
2.6012 |
3.6565 |
3.6925 |
3.4017 |
2.1483 |
1.0853 |
3.9052 |
2.9972 |
4.6734 |
4.3871 |
4.3871 |
| C4 |
1.3965 |
2.4249 |
2.8194 |
|
1.3852 |
2.4257 |
3.6401 |
3.7212 |
2.6268 |
2.1513 |
3.4029 |
3.9047 |
1.0858 |
4.6182 |
4.7418 |
3.0033 |
3.0033 |
| C5 |
2.3947 |
2.7753 |
2.4312 |
1.3852 |
|
1.4076 |
2.3227 |
2.3513 |
1.5044 |
3.3790 |
3.8602 |
3.4196 |
2.1552 |
3.3590 |
3.3969 |
2.1710 |
2.1710 |
| C6 |
2.7747 |
2.3960 |
1.3924 |
2.4257 |
1.4076 |
|
1.4616 |
2.2942 |
2.3673 |
3.8595 |
3.3816 |
2.1601 |
3.4157 |
2.2575 |
3.3442 |
3.1299 |
3.1299 |
| C7 |
4.2144 |
3.8133 |
2.6012 |
3.6401 |
2.3227 |
1.4616 |
|
1.3442 |
2.3443 |
5.2975 |
4.7302 |
2.9200 |
4.4764 |
1.0833 |
2.1657 |
3.1013 |
3.1013 |
| C8 |
4.6740 |
4.6469 |
3.6565 |
3.7212 |
2.3513 |
2.2942 |
1.3442 |
|
1.5032 |
5.7057 |
5.6672 |
4.1770 |
4.2822 |
2.1663 |
1.0827 |
2.1661 |
2.1661 |
| C9 |
3.8507 |
4.2598 |
3.6925 |
2.6268 |
1.5044 |
2.3673 |
2.3443 |
1.5032 |
| 4.7620 |
5.3434 |
4.5257 |
2.9322 |
3.3946 |
2.2841 |
1.0975 |
1.0975 |
| H10 |
1.0848 |
2.1491 |
3.4017 |
2.1513 |
3.3790 |
3.8595 |
5.2975 |
5.7057 |
4.7620 |
| 2.4665 |
4.2973 |
2.4805 |
6.0895 |
6.7692 |
5.0975 |
5.0975 |
| H11 |
2.1482 |
1.0850 |
2.1483 |
3.4029 |
3.8602 |
3.3816 |
4.7302 |
5.6672 |
5.3434 |
2.4665 |
| 2.4813 |
4.2966 |
5.1249 |
6.7255 |
5.9088 |
5.9088 |
| H12 |
3.4081 |
2.1575 |
1.0853 |
3.9047 |
3.4196 |
2.1601 |
2.9200 |
4.1770 |
4.5257 |
4.2973 |
2.4813 |
| 4.9904 |
2.9137 |
5.0854 |
5.2384 |
5.2384 |
| H13 |
2.1577 |
3.4079 |
3.9052 |
1.0858 |
2.1552 |
3.4157 |
4.4764 |
4.2822 |
2.9322 |
2.4805 |
4.2966 |
4.9904 |
| 5.5116 |
5.2019 |
3.0621 |
3.0621 |
| H14 |
5.0089 |
4.3554 |
2.9972 |
4.6182 |
3.3590 |
2.2575 |
1.0833 |
2.1663 |
3.3946 |
6.0895 |
5.1249 |
2.9137 |
5.5116 |
| 2.6179 |
4.0982 |
4.0982 |
| H15 |
5.7480 |
5.7184 |
4.6734 |
4.7418 |
3.3969 |
3.3442 |
2.1657 |
1.0827 |
2.2841 |
6.7692 |
6.7255 |
5.0854 |
5.2019 |
2.6179 |
| 2.6829 |
2.6829 |
| H16 |
4.2864 |
4.8392 |
4.3871 |
3.0033 |
2.1710 |
3.1299 |
3.1013 |
2.1661 |
1.0975 |
5.0975 |
5.9088 |
5.2384 |
3.0621 |
4.0982 |
2.6829 |
| 1.7548 |
| H17 |
4.2864 |
4.8392 |
4.3871 |
3.0033 |
2.1710 |
3.1299 |
3.1013 |
2.1661 |
1.0975 |
5.0975 |
5.9088 |
5.2384 |
3.0621 |
4.0982 |
2.6829 |
1.7548 |
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Maximum atom distance is 6.7692Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.780 |
|
C1 |
C4 |
C5 |
118.828 |
|
C2 |
C1 |
C4 |
120.645 |
|
C2 |
C3 |
C6 |
118.648 |
|
C3 |
C6 |
C5 |
120.520 |
|
C3 |
C6 |
C7 |
131.398 |
|
C4 |
C5 |
C6 |
120.579 |
|
C4 |
C5 |
C9 |
130.704 |
|
C5 |
C6 |
C7 |
108.082 |
|
C5 |
C9 |
C8 |
102.848 |
|
C6 |
C5 |
C9 |
108.717 |
|
C6 |
C7 |
C8 |
109.637 |
|
C7 |
C8 |
C9 |
110.716 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
119.557 |
|
C1 |
C4 |
H13 |
120.222 |
|
C2 |
C1 |
H10 |
119.658 |
|
C2 |
C3 |
H12 |
120.508 |
|
C3 |
C2 |
H11 |
119.663 |
|
C4 |
C1 |
H10 |
119.697 |
|
C5 |
C4 |
H13 |
120.950 |
|
C5 |
C9 |
H16 |
112.150 |
|
C5 |
C9 |
H17 |
112.150 |
|
C6 |
C3 |
H12 |
120.844 |
|
C6 |
C7 |
H14 |
124.342 |
|
C7 |
C8 |
H15 |
126.016 |
|
C8 |
C7 |
H14 |
126.021 |
|
C8 |
C9 |
H16 |
111.849 |
|
C8 |
C9 |
H17 |
111.849 |
|
C9 |
C8 |
H15 |
123.267 |
|
H16 |
C9 |
H17 |
106.152 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.