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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
CCD/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2979 |
-0.0162 |
0.0000 |
|
2.1910 |
-0.6929 |
0.0000 |
| C2 |
-1.8680 |
-1.3560 |
0.0000 |
|
2.1950 |
0.7142 |
0.0000 |
| C3 |
-0.4974 |
-1.6708 |
0.0000 |
|
0.9882 |
1.4361 |
0.0000 |
| C4 |
-1.3635 |
1.0376 |
0.0000 |
|
0.9772 |
-1.4073 |
0.0000 |
| C5 |
0.0000 |
0.7279 |
0.0000 |
|
-0.2244 |
-0.6924 |
0.0000 |
| C6 |
0.4318 |
-0.6200 |
0.0000 |
|
-0.2197 |
0.7229 |
0.0000 |
| C7 |
1.9131 |
-0.6273 |
0.0000 |
|
-1.6265 |
1.1865 |
0.0000 |
| C8 |
2.3697 |
0.6495 |
0.0000 |
|
-2.4545 |
0.1126 |
0.0000 |
| C9 |
1.2157 |
1.6381 |
0.0000 |
|
-1.6614 |
-1.1836 |
0.0000 |
| H10 |
-3.3701 |
0.2086 |
0.0000 |
|
3.1417 |
-1.2373 |
0.0000 |
| H11 |
-2.6104 |
-2.1619 |
0.0000 |
|
3.1497 |
1.2519 |
0.0000 |
| H12 |
-0.1660 |
-2.7154 |
0.0000 |
|
0.9949 |
2.5320 |
0.0000 |
| H13 |
-1.7050 |
2.0793 |
0.0000 |
|
0.9811 |
-2.5037 |
0.0000 |
| H14 |
2.5282 |
-1.5322 |
0.0000 |
|
-1.9328 |
2.2370 |
0.0000 |
| H15 |
3.4210 |
0.9525 |
0.0000 |
|
-3.5480 |
0.1484 |
0.0000 |
| H16 |
1.2404 |
2.2964 |
0.8896 |
|
-1.8879 |
-1.8022 |
0.8896 |
| H17 |
1.2404 |
2.2964 |
-0.8896 |
|
-1.8879 |
-1.8022 |
-0.8896 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.4071 |
2.4453 |
1.4084 |
2.4153 |
2.7956 |
4.2550 |
4.7148 |
3.8835 |
1.0956 |
2.1683 |
3.4395 |
2.1778 |
5.0586 |
5.8003 |
4.3196 |
4.3196 |
| C2 |
1.4071 |
|
1.4063 |
2.4462 |
2.7986 |
2.4147 |
3.8506 |
4.6883 |
4.2981 |
2.1690 |
1.0957 |
2.1782 |
3.4392 |
4.3997 |
5.7708 |
4.8779 |
4.8779 |
| C3 |
2.4453 |
1.4063 |
| 2.8435 |
2.4497 |
1.4027 |
2.6266 |
3.6884 |
3.7260 |
3.4329 |
2.1693 |
1.0959 |
3.9398 |
3.0288 |
4.7154 |
4.4215 |
4.4215 |
| C4 |
1.4084 |
2.4462 |
2.8435 |
|
1.3982 |
2.4434 |
3.6752 |
3.7533 |
2.6481 |
2.1712 |
3.4339 |
3.9394 |
1.0963 |
4.6636 |
4.7852 |
3.0259 |
3.0259 |
| C5 |
2.4153 |
2.7986 |
2.4497 |
1.3982 |
|
1.4153 |
2.3444 |
2.3710 |
1.5187 |
3.4099 |
3.8942 |
3.4472 |
2.1757 |
3.3912 |
3.4284 |
2.1887 |
2.1887 |
| C6 |
2.7956 |
2.4147 |
1.4027 |
2.4434 |
1.4153 |
|
1.4813 |
2.3167 |
2.3902 |
3.8912 |
3.4106 |
2.1790 |
3.4427 |
2.2863 |
3.3776 |
3.1544 |
3.1544 |
| C7 |
4.2550 |
3.8506 |
2.6266 |
3.6752 |
2.3444 |
1.4813 |
|
1.3560 |
2.3703 |
5.3489 |
4.7767 |
2.9466 |
4.5185 |
1.0942 |
2.1840 |
3.1292 |
3.1292 |
| C8 |
4.7148 |
4.6883 |
3.6884 |
3.7533 |
2.3710 |
2.3167 |
1.3560 |
|
1.5196 |
5.7568 |
5.7189 |
4.2133 |
4.3184 |
2.1875 |
1.0941 |
2.1861 |
2.1861 |
| C9 |
3.8835 |
4.2981 |
3.7260 |
2.6481 |
1.5187 |
2.3902 |
2.3703 |
1.5196 |
| 4.8035 |
5.3925 |
4.5674 |
2.9539 |
3.4312 |
2.3094 |
1.1070 |
1.1070 |
| H10 |
1.0956 |
2.1690 |
3.4329 |
2.1712 |
3.4099 |
3.8912 |
5.3489 |
5.7568 |
4.8035 |
| 2.4893 |
4.3378 |
2.5044 |
6.1499 |
6.8318 |
5.1388 |
5.1388 |
| H11 |
2.1683 |
1.0957 |
2.1693 |
3.4339 |
3.8942 |
3.4106 |
4.7767 |
5.7189 |
5.3925 |
2.4893 |
| 2.5063 |
4.3368 |
5.1770 |
6.7880 |
5.9579 |
5.9579 |
| H12 |
3.4395 |
2.1782 |
1.0959 |
3.9394 |
3.4472 |
2.1790 |
2.9466 |
4.2133 |
4.5674 |
4.3378 |
2.5063 |
| 5.0356 |
2.9425 |
5.1303 |
5.2808 |
5.2808 |
| H13 |
2.1778 |
3.4392 |
3.9398 |
1.0963 |
2.1757 |
3.4427 |
4.5185 |
4.3184 |
2.9539 |
2.5044 |
4.3368 |
5.0356 |
| 5.5645 |
5.2484 |
3.0845 |
3.0845 |
| H14 |
5.0586 |
4.3997 |
3.0288 |
4.6636 |
3.3912 |
2.2863 |
1.0942 |
2.1875 |
3.4312 |
6.1499 |
5.1770 |
2.9425 |
5.5645 |
| 2.6403 |
4.1362 |
4.1362 |
| H15 |
5.8003 |
5.7708 |
4.7154 |
4.7852 |
3.4284 |
3.3776 |
2.1840 |
1.0941 |
2.3094 |
6.8318 |
6.7880 |
5.1303 |
5.2484 |
2.6403 |
| 2.7115 |
2.7115 |
| H16 |
4.3196 |
4.8779 |
4.4215 |
3.0259 |
2.1887 |
3.1544 |
3.1292 |
2.1861 |
1.1070 |
5.1388 |
5.9579 |
5.2808 |
3.0845 |
4.1362 |
2.7115 |
| 1.7793 |
| H17 |
4.3196 |
4.8779 |
4.4215 |
3.0259 |
2.1887 |
3.1544 |
3.1292 |
2.1861 |
1.1070 |
5.1388 |
5.9579 |
5.2808 |
3.0845 |
4.1362 |
2.7115 |
1.7793 |
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Maximum atom distance is 6.8318Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.722 |
|
C1 |
C4 |
C5 |
118.766 |
|
C2 |
C1 |
C4 |
120.648 |
|
C2 |
C3 |
C6 |
118.551 |
|
C3 |
C6 |
C5 |
120.752 |
|
C3 |
C6 |
C7 |
131.200 |
|
C4 |
C5 |
C6 |
120.561 |
|
C4 |
C5 |
C9 |
130.381 |
|
C5 |
C6 |
C7 |
108.047 |
|
C5 |
C9 |
C8 |
102.595 |
|
C6 |
C5 |
C9 |
109.059 |
|
C6 |
C7 |
C8 |
109.396 |
|
C7 |
C8 |
C9 |
110.903 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
119.557 |
|
C1 |
C4 |
H13 |
120.281 |
|
C2 |
C1 |
H10 |
119.629 |
|
C2 |
C3 |
H12 |
120.537 |
|
C3 |
C2 |
H11 |
119.722 |
|
C4 |
C1 |
H10 |
119.723 |
|
C5 |
C4 |
H13 |
120.952 |
|
C5 |
C9 |
H16 |
111.981 |
|
C5 |
C9 |
H17 |
111.981 |
|
C6 |
C3 |
H12 |
120.912 |
|
C6 |
C7 |
H14 |
124.491 |
|
C7 |
C8 |
H15 |
125.759 |
|
C8 |
C7 |
H14 |
126.113 |
|
C8 |
C9 |
H16 |
111.710 |
|
C8 |
C9 |
H17 |
111.710 |
|
C9 |
C8 |
H15 |
123.338 |
|
H16 |
C9 |
H17 |
106.959 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.