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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
QCISD/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2793 |
-0.0123 |
0.0000 |
|
2.1707 |
-0.6955 |
0.0000 |
| C2 |
-1.8555 |
-1.3410 |
0.0000 |
|
2.1800 |
0.6991 |
0.0000 |
| C3 |
-0.4966 |
-1.6555 |
0.0000 |
|
0.9857 |
1.4197 |
0.0000 |
| C4 |
-1.3505 |
1.0313 |
0.0000 |
|
0.9638 |
-1.3995 |
0.0000 |
| C5 |
0.0000 |
0.7221 |
0.0000 |
|
-0.2240 |
-0.6864 |
0.0000 |
| C6 |
0.4261 |
-0.6156 |
0.0000 |
|
-0.2141 |
0.7174 |
0.0000 |
| C7 |
1.8965 |
-0.6260 |
0.0000 |
|
-1.6087 |
1.1835 |
0.0000 |
| C8 |
2.3530 |
0.6376 |
0.0000 |
|
-2.4347 |
0.1239 |
0.0000 |
| C9 |
1.2097 |
1.6241 |
0.0000 |
|
-1.6539 |
-1.1686 |
0.0000 |
| H10 |
-3.3372 |
0.2112 |
0.0000 |
|
3.1070 |
-1.2362 |
0.0000 |
| H11 |
-2.5898 |
-2.1348 |
0.0000 |
|
3.1244 |
1.2258 |
0.0000 |
| H12 |
-0.1719 |
-2.6874 |
0.0000 |
|
0.9973 |
2.5015 |
0.0000 |
| H13 |
-1.6866 |
2.0601 |
0.0000 |
|
0.9642 |
-2.4817 |
0.0000 |
| H14 |
2.5019 |
-1.5202 |
0.0000 |
|
-1.9067 |
2.2215 |
0.0000 |
| H15 |
3.3909 |
0.9345 |
0.0000 |
|
-3.5135 |
0.1637 |
0.0000 |
| H16 |
1.2361 |
2.2742 |
0.8787 |
|
-1.8807 |
-1.7784 |
0.8787 |
| H17 |
1.2361 |
2.2742 |
-0.8787 |
|
-1.8807 |
-1.7784 |
-0.8787 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.3946 |
2.4245 |
1.3971 |
2.3947 |
2.7719 |
4.2207 |
4.6777 |
3.8537 |
1.0812 |
2.1450 |
3.4055 |
2.1555 |
5.0134 |
5.7487 |
4.2847 |
4.2847 |
| C2 |
1.3946 |
|
1.3949 |
2.4255 |
2.7748 |
2.3942 |
3.8196 |
4.6504 |
4.2647 |
2.1458 |
1.0813 |
2.1558 |
3.4053 |
4.3611 |
5.7186 |
4.8373 |
4.8373 |
| C3 |
2.4245 |
1.3949 |
| 2.8193 |
2.4289 |
1.3903 |
2.6052 |
3.6577 |
3.6969 |
3.3990 |
2.1474 |
1.0818 |
3.9015 |
3.0016 |
4.6712 |
4.3837 |
4.3837 |
| C4 |
1.3971 |
2.4255 |
2.8193 |
|
1.3855 |
2.4226 |
3.6455 |
3.7244 |
2.6279 |
2.1493 |
3.4000 |
3.9011 |
1.0823 |
4.6208 |
4.7424 |
3.0012 |
3.0012 |
| C5 |
2.3947 |
2.7748 |
2.4289 |
1.3855 |
|
1.4039 |
2.3268 |
2.3545 |
1.5090 |
3.3761 |
3.8560 |
3.4138 |
2.1529 |
3.3597 |
3.3975 |
2.1701 |
2.1701 |
| C6 |
2.7719 |
2.3942 |
1.3903 |
2.4226 |
1.4039 |
|
1.4704 |
2.2985 |
2.3728 |
3.8531 |
3.3770 |
2.1564 |
3.4092 |
2.2643 |
3.3455 |
3.1271 |
3.1271 |
| C7 |
4.2207 |
3.8196 |
2.6052 |
3.6455 |
2.3268 |
1.4704 |
|
1.3435 |
2.3526 |
5.3003 |
4.7333 |
2.9203 |
4.4781 |
1.0799 |
2.1606 |
3.1015 |
3.1015 |
| C8 |
4.6777 |
4.6504 |
3.6577 |
3.7244 |
2.3545 |
2.2985 |
1.3435 |
|
1.5101 |
5.7061 |
5.6672 |
4.1751 |
4.2827 |
2.1630 |
1.0795 |
2.1675 |
2.1675 |
| C9 |
3.8537 |
4.2647 |
3.6969 |
2.6279 |
1.5090 |
2.3728 |
2.3526 |
1.5101 |
| 4.7614 |
5.3447 |
4.5275 |
2.9289 |
3.3995 |
2.2876 |
1.0933 |
1.0933 |
| H10 |
1.0812 |
2.1458 |
3.3990 |
2.1493 |
3.3761 |
3.8531 |
5.3003 |
5.7061 |
4.7614 |
| 2.4621 |
4.2919 |
2.4785 |
6.0904 |
6.7668 |
5.0935 |
5.0935 |
| H11 |
2.1450 |
1.0813 |
2.1474 |
3.4000 |
3.8560 |
3.3770 |
4.7333 |
5.6672 |
5.3447 |
2.4621 |
| 2.4803 |
4.2910 |
5.1287 |
6.7223 |
5.9033 |
5.9033 |
| H12 |
3.4055 |
2.1558 |
1.0818 |
3.9011 |
3.4138 |
2.1564 |
2.9203 |
4.1751 |
4.5275 |
4.2919 |
2.4803 |
| 4.9833 |
2.9175 |
5.0805 |
5.2319 |
5.2319 |
| H13 |
2.1555 |
3.4053 |
3.9015 |
1.0823 |
2.1529 |
3.4092 |
4.4781 |
4.2827 |
2.9289 |
2.4785 |
4.2910 |
4.9833 |
| 5.5102 |
5.2007 |
3.0595 |
3.0595 |
| H14 |
5.0134 |
4.3611 |
3.0016 |
4.6208 |
3.3597 |
2.2643 |
1.0799 |
2.1630 |
3.3995 |
6.0904 |
5.1287 |
2.9175 |
5.5102 |
| 2.6107 |
4.0954 |
4.0954 |
| H15 |
5.7487 |
5.7186 |
4.6712 |
4.7424 |
3.3975 |
3.3455 |
2.1606 |
1.0795 |
2.2876 |
6.7668 |
6.7223 |
5.0805 |
5.2007 |
2.6107 |
| 2.6851 |
2.6851 |
| H16 |
4.2847 |
4.8373 |
4.3837 |
3.0012 |
2.1701 |
3.1271 |
3.1015 |
2.1675 |
1.0933 |
5.0935 |
5.9033 |
5.2319 |
3.0595 |
4.0954 |
2.6851 |
| 1.7574 |
| H17 |
4.2847 |
4.8373 |
4.3837 |
3.0012 |
2.1701 |
3.1271 |
3.1015 |
2.1675 |
1.0933 |
5.0935 |
5.9033 |
5.2319 |
3.0595 |
4.0954 |
2.6851 |
1.7574 |
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Maximum atom distance is 6.7668Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.721 |
|
C1 |
C4 |
C5 |
118.770 |
|
C2 |
C1 |
C4 |
120.641 |
|
C2 |
C3 |
C6 |
118.553 |
|
C3 |
C6 |
C5 |
120.746 |
|
C3 |
C6 |
C7 |
131.179 |
|
C4 |
C5 |
C6 |
120.568 |
|
C4 |
C5 |
C9 |
130.390 |
|
C5 |
C6 |
C7 |
108.074 |
|
C5 |
C9 |
C8 |
102.498 |
|
C6 |
C5 |
C9 |
109.041 |
|
C6 |
C7 |
C8 |
109.458 |
|
C7 |
C8 |
C9 |
110.929 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
119.538 |
|
C1 |
C4 |
H13 |
120.238 |
|
C2 |
C1 |
H10 |
119.621 |
|
C2 |
C3 |
H12 |
120.494 |
|
C3 |
C2 |
H11 |
119.741 |
|
C4 |
C1 |
H10 |
119.738 |
|
C5 |
C4 |
H13 |
120.991 |
|
C5 |
C9 |
H16 |
112.012 |
|
C5 |
C9 |
H17 |
112.012 |
|
C6 |
C3 |
H12 |
120.953 |
|
C6 |
C7 |
H14 |
124.500 |
|
C7 |
C8 |
H15 |
125.825 |
|
C8 |
C7 |
H14 |
126.043 |
|
C8 |
C9 |
H16 |
111.723 |
|
C8 |
C9 |
H17 |
111.723 |
|
C9 |
C8 |
H15 |
123.247 |
|
H16 |
C9 |
H17 |
106.969 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.