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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
MP2/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2833 |
-0.0161 |
0.0000 |
|
2.1764 |
-0.6909 |
0.0000 |
| C2 |
-1.8541 |
-1.3494 |
0.0000 |
|
2.1806 |
0.7098 |
0.0000 |
| C3 |
-0.4925 |
-1.6629 |
0.0000 |
|
0.9827 |
1.4290 |
0.0000 |
| C4 |
-1.3565 |
1.0330 |
0.0000 |
|
0.9705 |
-1.4019 |
0.0000 |
| C5 |
0.0000 |
0.7258 |
0.0000 |
|
-0.2245 |
-0.6902 |
0.0000 |
| C6 |
0.4330 |
-0.6171 |
0.0000 |
|
-0.2209 |
0.7208 |
0.0000 |
| C7 |
1.8964 |
-0.6243 |
0.0000 |
|
-1.6103 |
1.1802 |
0.0000 |
| C8 |
2.3539 |
0.6478 |
0.0000 |
|
-2.4389 |
0.1120 |
0.0000 |
| C9 |
1.2084 |
1.6269 |
0.0000 |
|
-1.6524 |
-1.1733 |
0.0000 |
| H10 |
-3.3479 |
0.2063 |
0.0000 |
|
3.1199 |
-1.2318 |
0.0000 |
| H11 |
-2.5902 |
-2.1502 |
0.0000 |
|
3.1283 |
1.2436 |
0.0000 |
| H12 |
-0.1647 |
-2.7010 |
0.0000 |
|
0.9921 |
2.5176 |
0.0000 |
| H13 |
-1.6987 |
2.0669 |
0.0000 |
|
0.9761 |
-2.4910 |
0.0000 |
| H14 |
2.5065 |
-1.5234 |
0.0000 |
|
-1.9124 |
2.2240 |
0.0000 |
| H15 |
3.3965 |
0.9505 |
0.0000 |
|
-3.5240 |
0.1467 |
0.0000 |
| H16 |
1.2333 |
2.2842 |
0.8803 |
|
-1.8793 |
-1.7907 |
0.8803 |
| H17 |
1.2333 |
2.2842 |
-0.8803 |
|
-1.8793 |
-1.7907 |
-0.8803 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.4007 |
2.4328 |
1.3999 |
2.4009 |
2.7820 |
4.2238 |
4.6846 |
3.8590 |
1.0876 |
2.1560 |
3.4201 |
2.1636 |
5.0214 |
5.7615 |
4.2934 |
4.2934 |
| C2 |
1.4007 |
|
1.3972 |
2.4338 |
2.7829 |
2.4015 |
3.8200 |
4.6580 |
4.2705 |
2.1568 |
1.0877 |
2.1635 |
3.4199 |
4.3641 |
5.7323 |
4.8487 |
4.8487 |
| C3 |
2.4328 |
1.3972 |
| 2.8309 |
2.4389 |
1.3965 |
2.6049 |
3.6663 |
3.7035 |
3.4128 |
2.1536 |
1.0887 |
3.9200 |
3.0023 |
4.6856 |
4.3968 |
4.3968 |
| C4 |
1.3999 |
2.4338 |
2.8309 |
|
1.3909 |
2.4342 |
3.6508 |
3.7304 |
2.6328 |
2.1562 |
3.4139 |
3.9196 |
1.0891 |
4.6323 |
4.7538 |
3.0079 |
3.0079 |
| C5 |
2.4009 |
2.7829 |
2.4389 |
1.3909 |
|
1.4110 |
2.3279 |
2.3552 |
1.5074 |
3.3880 |
3.8705 |
3.4308 |
2.1643 |
3.3677 |
3.4039 |
2.1735 |
2.1735 |
| C6 |
2.7820 |
2.4015 |
1.3965 |
2.4342 |
1.4110 |
|
1.4634 |
2.3000 |
2.3742 |
3.8695 |
3.3897 |
2.1680 |
3.4276 |
2.2629 |
3.3526 |
3.1357 |
3.1357 |
| C7 |
4.2238 |
3.8200 |
2.6049 |
3.6508 |
2.3279 |
1.4634 |
|
1.3519 |
2.3539 |
5.3097 |
4.7390 |
2.9260 |
4.4908 |
1.0866 |
2.1749 |
3.1102 |
3.1102 |
| C8 |
4.6846 |
4.6580 |
3.6663 |
3.7304 |
2.3552 |
2.3000 |
1.3519 |
|
1.5069 |
5.7189 |
5.6810 |
4.1903 |
4.2939 |
2.1766 |
1.0856 |
2.1698 |
2.1698 |
| C9 |
3.8590 |
4.2705 |
3.7035 |
2.6328 |
1.5074 |
2.3742 |
2.3539 |
1.5069 |
| 4.7727 |
5.3569 |
4.5405 |
2.9403 |
3.4072 |
2.2902 |
1.0989 |
1.0989 |
| H10 |
1.0876 |
2.1568 |
3.4128 |
2.1562 |
3.3880 |
3.8695 |
5.3097 |
5.7189 |
4.7727 |
| 2.4753 |
4.3111 |
2.4863 |
6.1046 |
6.7854 |
5.1069 |
5.1069 |
| H11 |
2.1560 |
1.0877 |
2.1536 |
3.4139 |
3.8705 |
3.3897 |
4.7390 |
5.6810 |
5.3569 |
2.4753 |
| 2.4873 |
4.3103 |
5.1351 |
6.7421 |
5.9209 |
5.9209 |
| H12 |
3.4201 |
2.1635 |
1.0887 |
3.9196 |
3.4308 |
2.1680 |
2.9260 |
4.1903 |
4.5405 |
4.3111 |
2.4873 |
| 5.0087 |
2.9193 |
5.1006 |
5.2518 |
5.2518 |
| H13 |
2.1636 |
3.4199 |
3.9200 |
1.0891 |
2.1643 |
3.4276 |
4.4908 |
4.2939 |
2.9403 |
2.4863 |
4.3103 |
5.0087 |
| 5.5294 |
5.2161 |
3.0690 |
3.0690 |
| H14 |
5.0214 |
4.3641 |
3.0023 |
4.6323 |
3.3677 |
2.2629 |
1.0866 |
2.1766 |
3.4072 |
6.1046 |
5.1351 |
2.9193 |
5.5294 |
| 2.6291 |
4.1101 |
4.1101 |
| H15 |
5.7615 |
5.7323 |
4.6856 |
4.7538 |
3.4039 |
3.3526 |
2.1749 |
1.0856 |
2.2902 |
6.7854 |
6.7421 |
5.1006 |
5.2161 |
2.6291 |
| 2.6894 |
2.6894 |
| H16 |
4.2934 |
4.8487 |
4.3968 |
3.0079 |
2.1735 |
3.1357 |
3.1102 |
2.1698 |
1.0989 |
5.1069 |
5.9209 |
5.2518 |
3.0690 |
4.1101 |
2.6894 |
| 1.7605 |
| H17 |
4.2934 |
4.8487 |
4.3968 |
3.0079 |
2.1735 |
3.1357 |
3.1102 |
2.1698 |
1.0989 |
5.1069 |
5.9209 |
5.2518 |
3.0690 |
4.1101 |
2.6894 |
1.7605 |
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Maximum atom distance is 6.7854Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.809 |
|
C1 |
C4 |
C5 |
118.700 |
|
C2 |
C1 |
C4 |
120.696 |
|
C2 |
C3 |
C6 |
118.546 |
|
C3 |
C6 |
C5 |
120.620 |
|
C3 |
C6 |
C7 |
131.229 |
|
C4 |
C5 |
C6 |
120.629 |
|
C4 |
C5 |
C9 |
130.532 |
|
C5 |
C6 |
C7 |
108.151 |
|
C5 |
C9 |
C8 |
102.770 |
|
C6 |
C5 |
C9 |
108.839 |
|
C6 |
C7 |
C8 |
109.500 |
|
C7 |
C8 |
C9 |
110.740 |
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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 |
120.230 |
|
C2 |
C1 |
H10 |
119.650 |
|
C2 |
C3 |
H12 |
120.487 |
|
C3 |
C2 |
H11 |
119.629 |
|
C4 |
C1 |
H10 |
119.654 |
|
C5 |
C4 |
H13 |
121.071 |
|
C5 |
C9 |
H16 |
112.067 |
|
C5 |
C9 |
H17 |
112.067 |
|
C6 |
C3 |
H12 |
120.967 |
|
C6 |
C7 |
H14 |
124.440 |
|
C7 |
C8 |
H15 |
125.970 |
|
C8 |
C7 |
H14 |
126.060 |
|
C8 |
C9 |
H16 |
111.803 |
|
C8 |
C9 |
H17 |
111.803 |
|
C9 |
C8 |
H15 |
123.291 |
|
H16 |
C9 |
H17 |
106.465 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.