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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
HF/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3003 |
-0.0140 |
0.0000 |
|
2.1925 |
-0.6961 |
0.0000 |
| C2 |
-1.8719 |
-1.3546 |
0.0000 |
|
2.1984 |
0.7112 |
0.0000 |
| C3 |
-0.5001 |
-1.6722 |
0.0000 |
|
0.9915 |
1.4364 |
0.0000 |
| C4 |
-1.3639 |
1.0409 |
0.0000 |
|
0.9764 |
-1.4108 |
0.0000 |
| C5 |
0.0000 |
0.7296 |
0.0000 |
|
-0.2250 |
-0.6941 |
0.0000 |
| C6 |
0.4287 |
-0.6201 |
0.0000 |
|
-0.2166 |
0.7221 |
0.0000 |
| C7 |
1.9159 |
-0.6292 |
0.0000 |
|
-1.6284 |
1.1894 |
0.0000 |
| C8 |
2.3718 |
0.6422 |
0.0000 |
|
-2.4543 |
0.1206 |
0.0000 |
| C9 |
1.2212 |
1.6415 |
0.0000 |
|
-1.6679 |
-1.1849 |
0.0000 |
| H10 |
-3.3573 |
0.2088 |
0.0000 |
|
3.1292 |
-1.2341 |
0.0000 |
| H11 |
-2.6048 |
-2.1483 |
0.0000 |
|
3.1403 |
1.2403 |
0.0000 |
| H12 |
-0.1764 |
-2.7025 |
0.0000 |
|
1.0012 |
2.5164 |
0.0000 |
| H13 |
-1.7021 |
2.0671 |
0.0000 |
|
0.9816 |
-2.4912 |
0.0000 |
| H14 |
2.5223 |
-1.5215 |
0.0000 |
|
-1.9301 |
2.2252 |
0.0000 |
| H15 |
3.4095 |
0.9373 |
0.0000 |
|
-3.5323 |
0.1599 |
0.0000 |
| H16 |
1.2501 |
2.2870 |
0.8801 |
|
-1.8945 |
-1.7900 |
0.8801 |
| H17 |
1.2501 |
2.2870 |
-0.8801 |
|
-1.8945 |
-1.7900 |
-0.8801 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.4073 |
2.4474 |
1.4106 |
2.4175 |
2.7955 |
4.2608 |
4.7180 |
3.8912 |
1.0803 |
2.1559 |
3.4262 |
2.1654 |
5.0527 |
5.7885 |
4.3214 |
4.3214 |
| C2 |
1.4073 |
|
1.4080 |
2.4487 |
2.8014 |
2.4150 |
3.8566 |
4.6900 |
4.3062 |
2.1565 |
1.0803 |
2.1661 |
3.4258 |
4.3973 |
5.7572 |
4.8767 |
4.8767 |
| C3 |
2.4474 |
1.4080 |
| 2.8472 |
2.4533 |
1.4034 |
2.6315 |
3.6885 |
3.7341 |
3.4207 |
2.1578 |
1.0800 |
3.9277 |
3.0262 |
4.7005 |
4.4174 |
4.4174 |
| C4 |
1.4106 |
2.4487 |
2.8472 |
|
1.3989 |
2.4438 |
3.6804 |
3.7569 |
2.6539 |
2.1601 |
3.4221 |
3.9273 |
1.0805 |
4.6549 |
4.7745 |
3.0266 |
3.0266 |
| C5 |
2.4175 |
2.8014 |
2.4533 |
1.3989 |
|
1.4162 |
2.3488 |
2.3734 |
1.5241 |
3.3974 |
3.8817 |
3.4367 |
2.1647 |
3.3808 |
3.4158 |
2.1824 |
2.1824 |
| C6 |
2.7955 |
2.4150 |
1.4034 |
2.4438 |
1.4162 |
|
1.4872 |
2.3171 |
2.3965 |
3.8757 |
3.3967 |
2.1685 |
3.4295 |
2.2793 |
3.3631 |
3.1465 |
3.1465 |
| C7 |
4.2608 |
3.8566 |
2.6315 |
3.6804 |
2.3488 |
1.4872 |
|
1.3507 |
2.3746 |
5.3393 |
4.7691 |
2.9456 |
4.5121 |
1.0789 |
2.1644 |
3.1180 |
3.1180 |
| C8 |
4.7180 |
4.6900 |
3.6885 |
3.7569 |
2.3734 |
2.3171 |
1.3507 |
|
1.5240 |
5.7455 |
5.7056 |
4.2048 |
4.3159 |
2.1690 |
1.0788 |
2.1767 |
2.1767 |
| C9 |
3.8912 |
4.3062 |
3.7341 |
2.6539 |
1.5241 |
2.3965 |
2.3746 |
1.5240 |
| 4.7974 |
5.3852 |
4.5633 |
2.9541 |
3.4202 |
2.2988 |
1.0918 |
1.0918 |
| H10 |
1.0803 |
2.1565 |
3.4207 |
2.1601 |
3.3974 |
3.8757 |
5.3393 |
5.7455 |
4.7974 |
| 2.4743 |
4.3121 |
2.4885 |
6.1289 |
6.8059 |
5.1304 |
5.1304 |
| H11 |
2.1559 |
1.0803 |
2.1578 |
3.4221 |
3.8817 |
3.3967 |
4.7691 |
5.7056 |
5.3852 |
2.4743 |
| 2.4909 |
4.3109 |
5.1652 |
6.7596 |
5.9419 |
5.9419 |
| H12 |
3.4262 |
2.1661 |
1.0800 |
3.9273 |
3.4367 |
2.1685 |
2.9456 |
4.2048 |
4.5633 |
4.3121 |
2.4909 |
| 5.0077 |
2.9457 |
5.1094 |
5.2635 |
5.2635 |
| H13 |
2.1654 |
3.4258 |
3.9277 |
1.0805 |
2.1647 |
3.4295 |
4.5121 |
4.3159 |
2.9541 |
2.4885 |
4.3109 |
5.0077 |
| 5.5428 |
5.2349 |
3.0884 |
3.0884 |
| H14 |
5.0527 |
4.3973 |
3.0262 |
4.6549 |
3.3808 |
2.2793 |
1.0789 |
2.1690 |
3.4202 |
6.1289 |
5.1652 |
2.9457 |
5.5428 |
| 2.6140 |
4.1107 |
4.1107 |
| H15 |
5.7885 |
5.7572 |
4.7005 |
4.7745 |
3.4158 |
3.3631 |
2.1644 |
1.0788 |
2.2988 |
6.8059 |
6.7596 |
5.1094 |
5.2349 |
2.6140 |
| 2.6943 |
2.6943 |
| H16 |
4.3214 |
4.8767 |
4.4174 |
3.0266 |
2.1824 |
3.1465 |
3.1180 |
2.1767 |
1.0918 |
5.1304 |
5.9419 |
5.2635 |
3.0884 |
4.1107 |
2.6943 |
| 1.7602 |
| H17 |
4.3214 |
4.8767 |
4.4174 |
3.0266 |
2.1824 |
3.1465 |
3.1180 |
2.1767 |
1.0918 |
5.1304 |
5.9419 |
5.2635 |
3.0884 |
4.1107 |
2.6943 |
1.7602 |
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Maximum atom distance is 6.8059Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.758 |
|
C1 |
C4 |
C5 |
118.739 |
|
C2 |
C1 |
C4 |
120.684 |
|
C2 |
C3 |
C6 |
118.405 |
|
C3 |
C6 |
C5 |
120.936 |
|
C3 |
C6 |
C7 |
131.094 |
|
C4 |
C5 |
C6 |
120.477 |
|
C4 |
C5 |
C9 |
130.395 |
|
C5 |
C6 |
C7 |
107.970 |
|
C5 |
C9 |
C8 |
102.277 |
|
C6 |
C5 |
C9 |
109.128 |
|
C6 |
C7 |
C8 |
109.381 |
|
C7 |
C8 |
C9 |
111.244 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
119.561 |
|
C1 |
C4 |
H13 |
120.165 |
|
C2 |
C1 |
H10 |
119.628 |
|
C2 |
C3 |
H12 |
120.482 |
|
C3 |
C2 |
H11 |
119.680 |
|
C4 |
C1 |
H10 |
119.688 |
|
C5 |
C4 |
H13 |
121.097 |
|
C5 |
C9 |
H16 |
112.021 |
|
C5 |
C9 |
H17 |
112.021 |
|
C6 |
C3 |
H12 |
121.112 |
|
C6 |
C7 |
H14 |
124.546 |
|
C7 |
C8 |
H15 |
125.602 |
|
C8 |
C7 |
H14 |
126.073 |
|
C8 |
C9 |
H16 |
111.571 |
|
C8 |
C9 |
H17 |
111.571 |
|
C9 |
C8 |
H15 |
123.154 |
|
H16 |
C9 |
H17 |
107.433 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.