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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
mPW1PW91/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2751 |
-0.0137 |
0.0000 |
|
2.1684 |
-0.6885 |
0.0000 |
| C2 |
-1.8507 |
-1.3398 |
0.0000 |
|
2.1737 |
0.7038 |
0.0000 |
| C3 |
-0.4953 |
-1.6531 |
0.0000 |
|
0.9809 |
1.4198 |
0.0000 |
| C4 |
-1.3488 |
1.0284 |
0.0000 |
|
0.9659 |
-1.3942 |
0.0000 |
| C5 |
0.0000 |
0.7229 |
0.0000 |
|
-0.2229 |
-0.6877 |
0.0000 |
| C6 |
0.4295 |
-0.6150 |
0.0000 |
|
-0.2190 |
0.7175 |
0.0000 |
| C7 |
1.8900 |
-0.6220 |
0.0000 |
|
-1.6061 |
1.1745 |
0.0000 |
| C8 |
2.3472 |
0.6392 |
0.0000 |
|
-2.4299 |
0.1157 |
0.0000 |
| C9 |
1.2075 |
1.6173 |
0.0000 |
|
-1.6474 |
-1.1661 |
0.0000 |
| H10 |
-3.3362 |
0.2101 |
0.0000 |
|
3.1088 |
-1.2285 |
0.0000 |
| H11 |
-2.5863 |
-2.1368 |
0.0000 |
|
3.1192 |
1.2352 |
0.0000 |
| H12 |
-0.1704 |
-2.6883 |
0.0000 |
|
0.9910 |
2.5048 |
0.0000 |
| H13 |
-1.6878 |
2.0596 |
0.0000 |
|
0.9705 |
-2.4797 |
0.0000 |
| H14 |
2.4979 |
-1.5185 |
0.0000 |
|
-1.9079 |
2.2147 |
0.0000 |
| H15 |
3.3875 |
0.9382 |
0.0000 |
|
-3.5117 |
0.1521 |
0.0000 |
| H16 |
1.2347 |
2.2754 |
0.8767 |
|
-1.8762 |
-1.7838 |
0.8767 |
| H17 |
1.2347 |
2.2754 |
-0.8767 |
|
-1.8762 |
-1.7838 |
-0.8767 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.3923 |
2.4197 |
1.3943 |
2.3913 |
2.7706 |
4.2092 |
4.6681 |
3.8456 |
1.0845 |
2.1458 |
3.4034 |
2.1549 |
5.0045 |
5.7420 |
4.2810 |
4.2810 |
| C2 |
1.3923 |
|
1.3912 |
2.4208 |
2.7712 |
2.3927 |
3.8089 |
4.6410 |
4.2541 |
2.1467 |
1.0846 |
2.1546 |
3.4033 |
4.3523 |
5.7121 |
4.8330 |
4.8330 |
| C3 |
2.4197 |
1.3912 |
| 2.8141 |
2.4271 |
1.3903 |
2.5986 |
3.6516 |
3.6872 |
3.3973 |
2.1462 |
1.0850 |
3.8995 |
2.9962 |
4.6681 |
4.3812 |
4.3812 |
| C4 |
1.3943 |
2.4208 |
2.8141 |
|
1.3829 |
2.4214 |
3.6350 |
3.7164 |
2.6233 |
2.1493 |
3.3985 |
3.8990 |
1.0855 |
4.6134 |
4.7371 |
2.9997 |
2.9997 |
| C5 |
2.3913 |
2.7712 |
2.4271 |
1.3829 |
|
1.4051 |
2.3196 |
2.3487 |
1.5027 |
3.3754 |
3.8558 |
3.4154 |
2.1530 |
3.3560 |
3.3943 |
2.1687 |
2.1687 |
| C6 |
2.7706 |
2.3927 |
1.3903 |
2.4214 |
1.4051 |
|
1.4604 |
2.2914 |
2.3640 |
3.8550 |
3.3780 |
2.1583 |
3.4113 |
2.2570 |
3.3409 |
3.1259 |
3.1259 |
| C7 |
4.2092 |
3.8089 |
2.5986 |
3.6350 |
2.3196 |
1.4604 |
|
1.3415 |
2.3410 |
5.2919 |
4.7256 |
2.9180 |
4.4712 |
1.0832 |
2.1626 |
3.0972 |
3.0972 |
| C8 |
4.6681 |
4.6410 |
3.6516 |
3.7164 |
2.3487 |
2.2914 |
1.3415 |
|
1.5018 |
5.6995 |
5.6609 |
4.1725 |
4.2777 |
2.1629 |
1.0824 |
2.1641 |
2.1641 |
| C9 |
3.8456 |
4.2541 |
3.6872 |
2.6233 |
1.5027 |
2.3640 |
2.3410 |
1.5018 |
| 4.7566 |
5.3373 |
4.5207 |
2.9290 |
3.3909 |
2.2833 |
1.0965 |
1.0965 |
| H10 |
1.0845 |
2.1467 |
3.3973 |
2.1493 |
3.3754 |
3.8550 |
5.2919 |
5.6995 |
4.7566 |
| 2.4637 |
4.2922 |
2.4775 |
6.0847 |
6.7630 |
5.0919 |
5.0919 |
| H11 |
2.1458 |
1.0846 |
2.1462 |
3.3985 |
3.8558 |
3.3780 |
4.7256 |
5.6609 |
5.3373 |
2.4637 |
| 2.4781 |
4.2915 |
5.1216 |
6.7188 |
5.9022 |
5.9022 |
| H12 |
3.4034 |
2.1546 |
1.0850 |
3.8990 |
3.4154 |
2.1583 |
2.9180 |
4.1725 |
4.5207 |
4.2922 |
2.4781 |
| 4.9845 |
2.9134 |
5.0803 |
5.2327 |
5.2327 |
| H13 |
2.1549 |
3.4033 |
3.8995 |
1.0855 |
2.1530 |
3.4113 |
4.4712 |
4.2777 |
2.9290 |
2.4775 |
4.2915 |
4.9845 |
| 5.5066 |
5.1978 |
3.0588 |
3.0588 |
| H14 |
5.0045 |
4.3523 |
2.9962 |
4.6134 |
3.3560 |
2.2570 |
1.0832 |
2.1629 |
3.3909 |
6.0847 |
5.1216 |
2.9134 |
5.5066 |
| 2.6128 |
4.0936 |
4.0936 |
| H15 |
5.7420 |
5.7121 |
4.6681 |
4.7371 |
3.3943 |
3.3409 |
2.1626 |
1.0824 |
2.2833 |
6.7630 |
6.7188 |
5.0803 |
5.1978 |
2.6128 |
| 2.6816 |
2.6816 |
| H16 |
4.2810 |
4.8330 |
4.3812 |
2.9997 |
2.1687 |
3.1259 |
3.0972 |
2.1641 |
1.0965 |
5.0919 |
5.9022 |
5.2327 |
3.0588 |
4.0936 |
2.6816 |
| 1.7534 |
| H17 |
4.2810 |
4.8330 |
4.3812 |
2.9997 |
2.1687 |
3.1259 |
3.0972 |
2.1641 |
1.0965 |
5.0919 |
5.9022 |
5.2327 |
3.0588 |
4.0936 |
2.6816 |
1.7534 |
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Maximum atom distance is 6.7630Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.761 |
|
C1 |
C4 |
C5 |
118.869 |
|
C2 |
C1 |
C4 |
120.624 |
|
C2 |
C3 |
C6 |
118.680 |
|
C3 |
C6 |
C5 |
120.503 |
|
C3 |
C6 |
C7 |
131.423 |
|
C4 |
C5 |
C6 |
120.563 |
|
C4 |
C5 |
C9 |
130.710 |
|
C5 |
C6 |
C7 |
108.074 |
|
C5 |
C9 |
C8 |
102.835 |
|
C6 |
C5 |
C9 |
108.728 |
|
C6 |
C7 |
C8 |
109.653 |
|
C7 |
C8 |
C9 |
110.711 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
119.553 |
|
C1 |
C4 |
H13 |
120.166 |
|
C2 |
C1 |
H10 |
119.652 |
|
C2 |
C3 |
H12 |
120.445 |
|
C3 |
C2 |
H11 |
119.686 |
|
C4 |
C1 |
H10 |
119.725 |
|
C5 |
C4 |
H13 |
120.965 |
|
C5 |
C9 |
H16 |
112.157 |
|
C5 |
C9 |
H17 |
112.157 |
|
C6 |
C3 |
H12 |
120.874 |
|
C6 |
C7 |
H14 |
124.415 |
|
C7 |
C8 |
H15 |
125.961 |
|
C8 |
C7 |
H14 |
125.932 |
|
C8 |
C9 |
H16 |
111.843 |
|
C8 |
C9 |
H17 |
111.843 |
|
C9 |
C8 |
H15 |
123.328 |
|
H16 |
C9 |
H17 |
106.162 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.