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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
B3LYP/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3150 |
-0.0131 |
0.0000 |
|
2.2035 |
-0.7099 |
0.0000 |
| C2 |
-1.8832 |
-1.3629 |
0.0000 |
|
2.2144 |
0.7072 |
0.0000 |
| C3 |
-0.5028 |
-1.6808 |
0.0000 |
|
1.0022 |
1.4400 |
0.0000 |
| C4 |
-1.3710 |
1.0480 |
0.0000 |
|
0.9755 |
-1.4235 |
0.0000 |
| C5 |
0.0000 |
0.7371 |
0.0000 |
|
-0.2300 |
-0.7003 |
0.0000 |
| C6 |
0.4359 |
-0.6254 |
0.0000 |
|
-0.2190 |
0.7302 |
0.0000 |
| C7 |
1.9194 |
-0.6364 |
0.0000 |
|
-1.6250 |
1.2036 |
0.0000 |
| C8 |
2.3892 |
0.6471 |
0.0000 |
|
-2.4718 |
0.1307 |
0.0000 |
| C9 |
1.2295 |
1.6477 |
0.0000 |
|
-1.6823 |
-1.1818 |
0.0000 |
| H10 |
-3.3796 |
0.2130 |
0.0000 |
|
3.1444 |
-1.2569 |
0.0000 |
| H11 |
-2.6200 |
-2.1639 |
0.0000 |
|
3.1644 |
1.2383 |
0.0000 |
| H12 |
-0.1766 |
-2.7195 |
0.0000 |
|
1.0164 |
2.5285 |
0.0000 |
| H13 |
-1.7114 |
2.0825 |
0.0000 |
|
0.9761 |
-2.5125 |
0.0000 |
| H14 |
2.5240 |
-1.5391 |
0.0000 |
|
-1.9177 |
2.2498 |
0.0000 |
| H15 |
3.4335 |
0.9452 |
0.0000 |
|
-3.5570 |
0.1734 |
0.0000 |
| H16 |
1.2592 |
2.3071 |
0.8823 |
|
-1.9162 |
-1.7990 |
0.8823 |
| H17 |
1.2592 |
2.3071 |
-0.8823 |
|
-1.9162 |
-1.7990 |
-0.8823 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.4171 |
2.4628 |
1.4202 |
2.4335 |
2.8182 |
4.2800 |
4.7503 |
3.9143 |
1.0883 |
2.1723 |
3.4492 |
2.1808 |
5.0738 |
5.8279 |
4.3516 |
4.3516 |
| C2 |
1.4171 |
|
1.4165 |
2.4646 |
2.8207 |
2.4335 |
3.8714 |
4.7215 |
4.3304 |
2.1731 |
1.0884 |
2.1800 |
3.4497 |
4.4107 |
5.7961 |
4.9113 |
4.9113 |
| C3 |
2.4628 |
1.4165 |
| 2.8636 |
2.4696 |
1.4125 |
2.6378 |
3.7125 |
3.7524 |
3.4441 |
2.1716 |
1.0887 |
3.9526 |
3.0301 |
4.7319 |
4.4482 |
4.4482 |
| C4 |
1.4202 |
2.4646 |
2.8636 |
|
1.4058 |
2.4627 |
3.6965 |
3.7815 |
2.6688 |
2.1752 |
3.4462 |
3.9522 |
1.0891 |
4.6759 |
4.8057 |
3.0466 |
3.0466 |
| C5 |
2.4335 |
2.8207 |
2.4696 |
1.4058 |
|
1.4305 |
2.3602 |
2.3909 |
1.5300 |
3.4200 |
3.9090 |
3.4610 |
2.1769 |
3.3987 |
3.4398 |
2.1975 |
2.1975 |
| C6 |
2.8182 |
2.4335 |
1.4125 |
2.4627 |
1.4305 |
|
1.4836 |
2.3312 |
2.4077 |
3.9065 |
3.4213 |
2.1818 |
3.4559 |
2.2792 |
3.3842 |
3.1711 |
3.1711 |
| C7 |
4.2800 |
3.8714 |
2.6378 |
3.6965 |
2.3602 |
1.4836 |
|
1.3668 |
2.3861 |
5.3666 |
4.7895 |
2.9551 |
4.5360 |
1.0864 |
2.1895 |
3.1430 |
3.1430 |
| C8 |
4.7503 |
4.7215 |
3.7125 |
3.7815 |
2.3909 |
2.3312 |
1.3668 |
|
1.5317 |
5.7850 |
5.7440 |
4.2329 |
4.3445 |
2.1903 |
1.0861 |
2.1934 |
2.1934 |
| C9 |
3.9143 |
4.3304 |
3.7524 |
2.6688 |
1.5300 |
2.4077 |
2.3861 |
1.5317 |
| 4.8272 |
5.4173 |
4.5880 |
2.9728 |
3.4397 |
2.3133 |
1.1019 |
1.1019 |
| H10 |
1.0883 |
2.1731 |
3.4441 |
2.1752 |
3.4200 |
3.9065 |
5.3666 |
5.7850 |
4.8272 |
| 2.4953 |
4.3426 |
2.5056 |
6.1580 |
6.8523 |
5.1654 |
5.1654 |
| H11 |
2.1723 |
1.0884 |
2.1716 |
3.4462 |
3.9090 |
3.4213 |
4.7895 |
5.7440 |
5.4173 |
2.4953 |
| 2.5057 |
4.3426 |
5.1817 |
6.8053 |
5.9847 |
5.9847 |
| H12 |
3.4492 |
2.1800 |
1.0887 |
3.9522 |
3.4610 |
2.1818 |
2.9551 |
4.2329 |
4.5880 |
4.3426 |
2.5057 |
| 5.0413 |
2.9473 |
5.1442 |
5.3015 |
5.3015 |
| H13 |
2.1808 |
3.4497 |
3.9526 |
1.0891 |
2.1769 |
3.4559 |
4.5360 |
4.3445 |
2.9728 |
2.5056 |
4.3426 |
5.0413 |
| 5.5726 |
5.2691 |
3.1069 |
3.1069 |
| H14 |
5.0738 |
4.4107 |
3.0301 |
4.6759 |
3.3987 |
2.2792 |
1.0864 |
2.1903 |
3.4397 |
6.1580 |
5.1817 |
2.9473 |
5.5726 |
| 2.6455 |
4.1438 |
4.1438 |
| H15 |
5.8279 |
5.7961 |
4.7319 |
4.8057 |
3.4398 |
3.3842 |
2.1895 |
1.0861 |
2.3133 |
6.8523 |
6.8053 |
5.1442 |
5.2691 |
2.6455 |
| 2.7132 |
2.7132 |
| H16 |
4.3516 |
4.9113 |
4.4482 |
3.0466 |
2.1975 |
3.1711 |
3.1430 |
2.1934 |
1.1019 |
5.1654 |
5.9847 |
5.3015 |
3.1069 |
4.1438 |
2.7132 |
| 1.7646 |
| H17 |
4.3516 |
4.9113 |
4.4482 |
3.0466 |
2.1975 |
3.1711 |
3.1430 |
2.1934 |
1.1019 |
5.1654 |
5.9847 |
5.3015 |
3.1069 |
4.1438 |
2.7132 |
1.7646 |
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Maximum atom distance is 6.8523Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.712 |
|
C1 |
C4 |
C5 |
118.880 |
|
C2 |
C1 |
C4 |
120.603 |
|
C2 |
C3 |
C6 |
118.679 |
|
C3 |
C6 |
C5 |
120.609 |
|
C3 |
C6 |
C7 |
131.225 |
|
C4 |
C5 |
C6 |
120.517 |
|
C4 |
C5 |
C9 |
130.697 |
|
C5 |
C6 |
C7 |
108.166 |
|
C5 |
C9 |
C8 |
102.684 |
|
C6 |
C5 |
C9 |
108.786 |
|
C6 |
C7 |
C8 |
109.676 |
|
C7 |
C8 |
C9 |
110.688 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
119.653 |
|
C1 |
C4 |
H13 |
120.133 |
|
C2 |
C1 |
H10 |
119.731 |
|
C2 |
C3 |
H12 |
120.405 |
|
C3 |
C2 |
H11 |
119.635 |
|
C4 |
C1 |
H10 |
119.666 |
|
C5 |
C4 |
H13 |
120.987 |
|
C5 |
C9 |
H16 |
112.197 |
|
C5 |
C9 |
H17 |
112.197 |
|
C6 |
C3 |
H12 |
120.916 |
|
C6 |
C7 |
H14 |
124.236 |
|
C7 |
C8 |
H15 |
126.030 |
|
C8 |
C7 |
H14 |
126.088 |
|
C8 |
C9 |
H16 |
111.748 |
|
C8 |
C9 |
H17 |
111.748 |
|
C9 |
C8 |
H15 |
123.282 |
|
H16 |
C9 |
H17 |
106.404 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.