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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/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2788 |
-0.0131 |
0.0000 |
|
2.1700 |
-0.6956 |
0.0000 |
| C2 |
-1.8516 |
-1.3448 |
0.0000 |
|
2.1778 |
0.7028 |
0.0000 |
| C3 |
-0.4938 |
-1.6597 |
0.0000 |
|
0.9851 |
1.4241 |
0.0000 |
| C4 |
-1.3537 |
1.0330 |
0.0000 |
|
0.9656 |
-1.4025 |
0.0000 |
| C5 |
0.0000 |
0.7238 |
0.0000 |
|
-0.2249 |
-0.6880 |
0.0000 |
| C6 |
0.4310 |
-0.6156 |
0.0000 |
|
-0.2184 |
0.7191 |
0.0000 |
| C7 |
1.8929 |
-0.6244 |
0.0000 |
|
-1.6052 |
1.1817 |
0.0000 |
| C8 |
2.3517 |
0.6446 |
0.0000 |
|
-2.4356 |
0.1181 |
0.0000 |
| C9 |
1.2069 |
1.6228 |
0.0000 |
|
-1.6514 |
-1.1674 |
0.0000 |
| H10 |
-3.3395 |
0.2073 |
0.0000 |
|
3.1098 |
-1.2347 |
0.0000 |
| H11 |
-2.5876 |
-2.1399 |
0.0000 |
|
3.1244 |
1.2299 |
0.0000 |
| H12 |
-0.1676 |
-2.6937 |
0.0000 |
|
0.9963 |
2.5083 |
0.0000 |
| H13 |
-1.6917 |
2.0637 |
0.0000 |
|
0.9667 |
-2.4872 |
0.0000 |
| H14 |
2.5018 |
-1.5189 |
0.0000 |
|
-1.9059 |
2.2211 |
0.0000 |
| H15 |
3.3913 |
0.9424 |
0.0000 |
|
-3.5162 |
0.1580 |
0.0000 |
| H16 |
1.2324 |
2.2698 |
0.8826 |
|
-1.8766 |
-1.7745 |
0.8826 |
| H17 |
1.2324 |
2.2698 |
-0.8826 |
|
-1.8766 |
-1.7745 |
-0.8826 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.3985 |
2.4284 |
1.3965 |
2.3950 |
2.7760 |
4.2163 |
4.6769 |
3.8504 |
1.0834 |
2.1490 |
3.4121 |
2.1582 |
5.0121 |
5.7500 |
4.2800 |
4.2800 |
| C2 |
1.3985 |
|
1.3938 |
2.4293 |
2.7762 |
2.3962 |
3.8131 |
4.6502 |
4.2615 |
2.1501 |
1.0835 |
2.1576 |
3.4122 |
4.3568 |
5.7200 |
4.8326 |
4.8326 |
| C3 |
2.4284 |
1.3938 |
| 2.8266 |
2.4341 |
1.3947 |
2.6016 |
3.6615 |
3.6968 |
3.4035 |
2.1481 |
1.0843 |
3.9113 |
2.9989 |
4.6759 |
4.3817 |
4.3817 |
| C4 |
1.3965 |
2.4293 |
2.8266 |
|
1.3885 |
2.4296 |
3.6452 |
3.7257 |
2.6276 |
2.1507 |
3.4044 |
3.9109 |
1.0847 |
4.6235 |
4.7458 |
2.9993 |
2.9993 |
| C5 |
2.3950 |
2.7762 |
2.4341 |
1.3885 |
|
1.4071 |
2.3240 |
2.3530 |
1.5049 |
3.3793 |
3.8596 |
3.4216 |
2.1580 |
3.3599 |
3.3983 |
2.1651 |
2.1651 |
| C6 |
2.7760 |
2.3962 |
1.3947 |
2.4296 |
1.4071 |
|
1.4619 |
2.2972 |
2.3690 |
3.8593 |
3.3816 |
2.1626 |
3.4183 |
2.2592 |
3.3452 |
3.1219 |
3.1219 |
| C7 |
4.2163 |
3.8131 |
2.6016 |
3.6452 |
2.3240 |
1.4619 |
|
1.3494 |
2.3496 |
5.2982 |
4.7298 |
2.9202 |
4.4806 |
1.0820 |
2.1679 |
3.0971 |
3.0971 |
| C8 |
4.6769 |
4.6502 |
3.6615 |
3.7257 |
2.3530 |
2.2972 |
1.3494 |
|
1.5058 |
5.7080 |
5.6700 |
4.1822 |
4.2852 |
2.1687 |
1.0814 |
2.1617 |
2.1617 |
| C9 |
3.8504 |
4.2615 |
3.6968 |
2.6276 |
1.5049 |
2.3690 |
2.3496 |
1.5058 |
| 4.7617 |
5.3437 |
4.5300 |
2.9319 |
3.3981 |
2.2879 |
1.0946 |
1.0946 |
| H10 |
1.0834 |
2.1501 |
3.4035 |
2.1507 |
3.3793 |
3.8593 |
5.2982 |
5.7080 |
4.7617 |
| 2.4647 |
4.2985 |
2.4823 |
6.0911 |
6.7708 |
5.0927 |
5.0927 |
| H11 |
2.1490 |
1.0835 |
2.1481 |
3.4044 |
3.8596 |
3.3816 |
4.7298 |
5.6700 |
5.3437 |
2.4647 |
| 2.4825 |
4.2980 |
5.1271 |
6.7266 |
5.9005 |
5.9005 |
| H12 |
3.4121 |
2.1576 |
1.0843 |
3.9109 |
3.4216 |
2.1626 |
2.9202 |
4.1822 |
4.5300 |
4.2985 |
2.4825 |
| 4.9955 |
2.9164 |
5.0879 |
5.2321 |
5.2321 |
| H13 |
2.1582 |
3.4122 |
3.9113 |
1.0847 |
2.1580 |
3.4183 |
4.4806 |
4.2852 |
2.9319 |
2.4823 |
4.2980 |
4.9955 |
| 5.5155 |
5.2051 |
3.0613 |
3.0613 |
| H14 |
5.0121 |
4.3568 |
2.9989 |
4.6235 |
3.3599 |
2.2592 |
1.0820 |
2.1687 |
3.3981 |
6.0911 |
5.1271 |
2.9164 |
5.5155 |
| 2.6171 |
4.0920 |
4.0920 |
| H15 |
5.7500 |
5.7200 |
4.6759 |
4.7458 |
3.3983 |
3.3452 |
2.1679 |
1.0814 |
2.2879 |
6.7708 |
6.7266 |
5.0879 |
5.2051 |
2.6171 |
| 2.6836 |
2.6836 |
| H16 |
4.2800 |
4.8326 |
4.3817 |
2.9993 |
2.1651 |
3.1219 |
3.0971 |
2.1617 |
1.0946 |
5.0927 |
5.9005 |
5.2321 |
3.0613 |
4.0920 |
2.6836 |
| 1.7652 |
| H17 |
4.2800 |
4.8326 |
4.3817 |
2.9993 |
2.1651 |
3.1219 |
3.0971 |
2.1617 |
1.0946 |
5.0927 |
5.9005 |
5.2321 |
3.0613 |
4.0920 |
2.6836 |
1.7652 |
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Maximum atom distance is 6.7708Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.845 |
|
C1 |
C4 |
C5 |
118.620 |
|
C2 |
C1 |
C4 |
120.727 |
|
C2 |
C3 |
C6 |
118.478 |
|
C3 |
C6 |
C5 |
120.627 |
|
C3 |
C6 |
C7 |
131.190 |
|
C4 |
C5 |
C6 |
120.704 |
|
C4 |
C5 |
C9 |
130.453 |
|
C5 |
C6 |
C7 |
108.183 |
|
C5 |
C9 |
C8 |
102.808 |
|
C6 |
C5 |
C9 |
108.843 |
|
C6 |
C7 |
C8 |
109.529 |
|
C7 |
C8 |
C9 |
110.637 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
119.424 |
|
C1 |
C4 |
H13 |
120.356 |
|
C2 |
C1 |
H10 |
119.525 |
|
C2 |
C3 |
H12 |
120.567 |
|
C3 |
C2 |
H11 |
119.731 |
|
C4 |
C1 |
H10 |
119.748 |
|
C5 |
C4 |
H13 |
121.024 |
|
C5 |
C9 |
H16 |
111.823 |
|
C5 |
C9 |
H17 |
111.823 |
|
C6 |
C3 |
H12 |
120.956 |
|
C6 |
C7 |
H14 |
124.587 |
|
C7 |
C8 |
H15 |
125.861 |
|
C8 |
C7 |
H14 |
125.884 |
|
C8 |
C9 |
H16 |
111.484 |
|
C8 |
C9 |
H17 |
111.484 |
|
C9 |
C8 |
H15 |
123.502 |
|
H16 |
C9 |
H17 |
107.473 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.