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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
wB97X-D/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2804 |
-0.0114 |
0.0000 |
|
2.1737 |
-0.6893 |
0.0000 |
| C2 |
-1.8555 |
-1.3414 |
0.0000 |
|
2.1778 |
0.7069 |
0.0000 |
| C3 |
-0.4971 |
-1.6555 |
0.0000 |
|
0.9813 |
1.4229 |
0.0000 |
| C4 |
-1.3519 |
1.0323 |
0.0000 |
|
0.9697 |
-1.3975 |
0.0000 |
| C5 |
0.0000 |
0.7236 |
0.0000 |
|
-0.2221 |
-0.6886 |
0.0000 |
| C6 |
0.4289 |
-0.6151 |
0.0000 |
|
-0.2194 |
0.7171 |
0.0000 |
| C7 |
1.8951 |
-0.6255 |
0.0000 |
|
-1.6116 |
1.1771 |
0.0000 |
| C8 |
2.3538 |
0.6375 |
0.0000 |
|
-2.4358 |
0.1159 |
0.0000 |
| C9 |
1.2109 |
1.6204 |
0.0000 |
|
-1.6499 |
-1.1704 |
0.0000 |
| H10 |
-3.3426 |
0.2121 |
0.0000 |
|
3.1161 |
-1.2281 |
0.0000 |
| H11 |
-2.5926 |
-2.1384 |
0.0000 |
|
3.1239 |
1.2392 |
0.0000 |
| H12 |
-0.1706 |
-2.6913 |
0.0000 |
|
0.9886 |
2.5089 |
0.0000 |
| H13 |
-1.6891 |
2.0651 |
0.0000 |
|
0.9735 |
-2.4839 |
0.0000 |
| H14 |
2.5023 |
-1.5234 |
0.0000 |
|
-1.9137 |
2.2181 |
0.0000 |
| H15 |
3.3955 |
0.9350 |
0.0000 |
|
-3.5185 |
0.1526 |
0.0000 |
| H16 |
1.2372 |
2.2756 |
0.8803 |
|
-1.8761 |
-1.7858 |
0.8803 |
| H17 |
1.2372 |
2.2756 |
-0.8803 |
|
-1.8761 |
-1.7858 |
-0.8803 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.3962 |
2.4256 |
1.3969 |
2.3959 |
2.7757 |
4.2204 |
4.6793 |
3.8538 |
1.0855 |
2.1498 |
3.4107 |
2.1590 |
5.0160 |
5.7542 |
4.2870 |
4.2870 |
| C2 |
1.3962 |
|
1.3943 |
2.4265 |
2.7762 |
2.3971 |
3.8184 |
4.6513 |
4.2632 |
2.1506 |
1.0855 |
2.1590 |
3.4106 |
4.3616 |
5.7232 |
4.8397 |
4.8397 |
| C3 |
2.4256 |
1.3943 |
| 2.8204 |
2.4304 |
1.3928 |
2.6045 |
3.6586 |
3.6944 |
3.4037 |
2.1504 |
1.0860 |
3.9069 |
3.0022 |
4.6757 |
4.3859 |
4.3859 |
| C4 |
1.3969 |
2.4265 |
2.8204 |
|
1.3867 |
2.4259 |
3.6457 |
3.7266 |
2.6294 |
2.1531 |
3.4048 |
3.9065 |
1.0865 |
4.6245 |
4.7484 |
3.0040 |
3.0040 |
| C5 |
2.3959 |
2.7762 |
2.4304 |
1.3867 |
|
1.4057 |
2.3262 |
2.3553 |
1.5068 |
3.3816 |
3.8616 |
3.4191 |
2.1570 |
3.3631 |
3.4020 |
2.1712 |
2.1712 |
| C6 |
2.7757 |
2.3971 |
1.3928 |
2.4259 |
1.4057 |
|
1.4662 |
2.2966 |
2.3683 |
3.8612 |
3.3838 |
2.1610 |
3.4160 |
2.2636 |
3.3471 |
3.1279 |
3.1279 |
| C7 |
4.2204 |
3.8184 |
2.6045 |
3.6457 |
2.3262 |
1.4662 |
|
1.3437 |
2.3478 |
5.3043 |
4.7358 |
2.9214 |
4.4817 |
1.0839 |
2.1647 |
3.1022 |
3.1022 |
| C8 |
4.6793 |
4.6513 |
3.6586 |
3.7266 |
2.3553 |
2.2966 |
1.3437 |
|
1.5074 |
5.7123 |
5.6720 |
4.1777 |
4.2875 |
2.1660 |
1.0833 |
2.1691 |
2.1691 |
| C9 |
3.8538 |
4.2632 |
3.6944 |
2.6294 |
1.5068 |
2.3683 |
2.3478 |
1.5074 |
| 4.7663 |
5.3474 |
4.5276 |
2.9339 |
3.3987 |
2.2896 |
1.0977 |
1.0977 |
| H10 |
1.0855 |
2.1506 |
3.4037 |
2.1531 |
3.3816 |
3.8612 |
5.3043 |
5.7123 |
4.7663 |
| 2.4673 |
4.3002 |
2.4835 |
6.0971 |
6.7768 |
5.0998 |
5.0998 |
| H11 |
2.1498 |
1.0855 |
2.1504 |
3.4048 |
3.8616 |
3.3838 |
4.7358 |
5.6720 |
5.3474 |
2.4673 |
| 2.4843 |
4.2995 |
5.1318 |
6.7307 |
5.9097 |
5.9097 |
| H12 |
3.4107 |
2.1590 |
1.0860 |
3.9065 |
3.4191 |
2.1610 |
2.9214 |
4.1777 |
4.5276 |
4.3002 |
2.4843 |
| 4.9929 |
2.9169 |
5.0859 |
5.2370 |
5.2370 |
| H13 |
2.1590 |
3.4106 |
3.9069 |
1.0865 |
2.1570 |
3.4160 |
4.4817 |
4.2875 |
2.9339 |
2.4835 |
4.2995 |
4.9929 |
| 5.5177 |
5.2087 |
3.0631 |
3.0631 |
| H14 |
5.0160 |
4.3616 |
3.0022 |
4.6245 |
3.3631 |
2.2636 |
1.0839 |
2.1660 |
3.3987 |
6.0971 |
5.1318 |
2.9169 |
5.5177 |
| 2.6156 |
4.0997 |
4.0997 |
| H15 |
5.7542 |
5.7232 |
4.6757 |
4.7484 |
3.4020 |
3.3471 |
2.1647 |
1.0833 |
2.2896 |
6.7768 |
6.7307 |
5.0859 |
5.2087 |
2.6156 |
| 2.6889 |
2.6889 |
| H16 |
4.2870 |
4.8397 |
4.3859 |
3.0040 |
2.1712 |
3.1279 |
3.1022 |
2.1691 |
1.0977 |
5.0998 |
5.9097 |
5.2370 |
3.0631 |
4.0997 |
2.6889 |
| 1.7606 |
| H17 |
4.2870 |
4.8397 |
4.3859 |
3.0040 |
2.1712 |
3.1279 |
3.1022 |
2.1691 |
1.0977 |
5.0998 |
5.9097 |
5.2370 |
3.0631 |
4.0997 |
2.6889 |
1.7606 |
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Maximum atom distance is 6.7768Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.732 |
|
C1 |
C4 |
C5 |
118.794 |
|
C2 |
C1 |
C4 |
120.629 |
|
C2 |
C3 |
C6 |
118.651 |
|
C3 |
C6 |
C5 |
120.565 |
|
C3 |
C6 |
C7 |
131.263 |
|
C4 |
C5 |
C6 |
120.629 |
|
C4 |
C5 |
C9 |
130.611 |
|
C5 |
C6 |
C7 |
108.171 |
|
C5 |
C9 |
C8 |
102.780 |
|
C6 |
C5 |
C9 |
108.759 |
|
C6 |
C7 |
C8 |
109.553 |
|
C7 |
C8 |
C9 |
110.736 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
119.526 |
|
C1 |
C4 |
H13 |
120.261 |
|
C2 |
C1 |
H10 |
119.593 |
|
C2 |
C3 |
H12 |
120.514 |
|
C3 |
C2 |
H11 |
119.743 |
|
C4 |
C1 |
H10 |
119.778 |
|
C5 |
C4 |
H13 |
120.945 |
|
C5 |
C9 |
H16 |
111.993 |
|
C5 |
C9 |
H17 |
111.993 |
|
C6 |
C3 |
H12 |
120.836 |
|
C6 |
C7 |
H14 |
124.472 |
|
C7 |
C8 |
H15 |
125.894 |
|
C8 |
C7 |
H14 |
125.975 |
|
C8 |
C9 |
H16 |
111.779 |
|
C8 |
C9 |
H17 |
111.779 |
|
C9 |
C8 |
H15 |
123.370 |
|
H16 |
C9 |
H17 |
106.638 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.