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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
MP2=FULL/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2849 |
-0.0182 |
0.0000 |
|
2.1763 |
-0.6960 |
0.0000 |
| C2 |
-1.8538 |
-1.3528 |
0.0000 |
|
2.1834 |
0.7065 |
0.0000 |
| C3 |
-0.4914 |
-1.6647 |
0.0000 |
|
0.9865 |
1.4281 |
0.0000 |
| C4 |
-1.3588 |
1.0322 |
0.0000 |
|
0.9687 |
-1.4048 |
0.0000 |
| C5 |
0.0000 |
0.7259 |
0.0000 |
|
-0.2266 |
-0.6896 |
0.0000 |
| C6 |
0.4345 |
-0.6162 |
0.0000 |
|
-0.2204 |
0.7211 |
0.0000 |
| C7 |
1.8987 |
-0.6218 |
0.0000 |
|
-1.6097 |
1.1835 |
0.0000 |
| C8 |
2.3550 |
0.6528 |
0.0000 |
|
-2.4411 |
0.1150 |
0.0000 |
| C9 |
1.2063 |
1.6276 |
0.0000 |
|
-1.6541 |
-1.1697 |
0.0000 |
| H10 |
-3.3492 |
0.2017 |
0.0000 |
|
3.1189 |
-1.2371 |
0.0000 |
| H11 |
-2.5896 |
-2.1528 |
0.0000 |
|
3.1322 |
1.2368 |
0.0000 |
| H12 |
-0.1630 |
-2.7017 |
0.0000 |
|
0.9982 |
2.5158 |
0.0000 |
| H13 |
-1.7009 |
2.0652 |
0.0000 |
|
0.9712 |
-2.4930 |
0.0000 |
| H14 |
2.5140 |
-1.5164 |
0.0000 |
|
-1.9150 |
2.2254 |
0.0000 |
| H15 |
3.3979 |
0.9528 |
0.0000 |
|
-3.5255 |
0.1555 |
0.0000 |
| H16 |
1.2285 |
2.2813 |
0.8814 |
|
-1.8792 |
-1.7838 |
0.8814 |
| H17 |
1.2285 |
2.2813 |
-0.8814 |
|
-1.8792 |
-1.7838 |
-0.8814 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.4025 |
2.4347 |
1.4003 |
2.4030 |
2.7843 |
4.2268 |
4.6881 |
3.8596 |
1.0869 |
2.1562 |
3.4211 |
2.1637 |
5.0273 |
5.7651 |
4.2904 |
4.2904 |
| C2 |
1.4025 |
|
1.3976 |
2.4358 |
2.7852 |
2.4039 |
3.8230 |
4.6622 |
4.2716 |
2.1570 |
1.0869 |
2.1630 |
3.4214 |
4.3708 |
5.7354 |
4.8459 |
4.8459 |
| C3 |
2.4347 |
1.3976 |
| 2.8330 |
2.4406 |
1.3988 |
2.6077 |
3.6706 |
3.7043 |
3.4133 |
2.1542 |
1.0877 |
3.9212 |
3.0091 |
4.6881 |
4.3938 |
4.3938 |
| C4 |
1.4003 |
2.4358 |
2.8330 |
|
1.3929 |
2.4358 |
3.6533 |
3.7331 |
2.6333 |
2.1568 |
3.4145 |
3.9207 |
1.0882 |
4.6361 |
4.7573 |
3.0051 |
3.0051 |
| C5 |
2.4030 |
2.7852 |
2.4406 |
1.3929 |
|
1.4107 |
2.3284 |
2.3561 |
1.5061 |
3.3900 |
3.8720 |
3.4315 |
2.1649 |
3.3687 |
3.4054 |
2.1691 |
2.1691 |
| C6 |
2.7843 |
2.4039 |
1.3988 |
2.4358 |
1.4107 |
|
1.4642 |
2.3019 |
2.3729 |
3.8711 |
3.3921 |
2.1694 |
3.4278 |
2.2660 |
3.3531 |
3.1309 |
3.1309 |
| C7 |
4.2268 |
3.8230 |
2.6077 |
3.6533 |
2.3284 |
1.4642 |
|
1.3538 |
2.3536 |
5.3121 |
4.7422 |
2.9285 |
4.4919 |
1.0858 |
2.1742 |
3.1071 |
3.1071 |
| C8 |
4.6881 |
4.6622 |
3.6706 |
3.7331 |
2.3561 |
2.3019 |
1.3538 |
|
1.5066 |
5.7221 |
5.6851 |
4.1944 |
4.2948 |
2.1750 |
1.0852 |
2.1675 |
2.1675 |
| C9 |
3.8596 |
4.2716 |
3.7043 |
2.6333 |
1.5061 |
2.3729 |
2.3536 |
1.5066 |
| 4.7735 |
5.3572 |
4.5407 |
2.9399 |
3.4052 |
2.2931 |
1.0976 |
1.0976 |
| H10 |
1.0869 |
2.1570 |
3.4133 |
2.1568 |
3.3900 |
3.8711 |
5.3121 |
5.7221 |
4.7735 |
| 2.4739 |
4.3107 |
2.4880 |
6.1098 |
6.7888 |
5.1046 |
5.1046 |
| H11 |
2.1562 |
1.0869 |
2.1542 |
3.4145 |
3.8720 |
3.3921 |
4.7422 |
5.6851 |
5.3572 |
2.4739 |
| 2.4879 |
4.3106 |
5.1431 |
6.7449 |
5.9173 |
5.9173 |
| H12 |
3.4211 |
2.1630 |
1.0877 |
3.9207 |
3.4315 |
2.1694 |
2.9285 |
4.1944 |
4.5407 |
4.3107 |
2.4879 |
| 5.0089 |
2.9276 |
5.1025 |
5.2481 |
5.2481 |
| H13 |
2.1637 |
3.4214 |
3.9212 |
1.0882 |
2.1649 |
3.4278 |
4.4919 |
4.2948 |
2.9399 |
2.4880 |
4.3106 |
5.0089 |
| 5.5311 |
5.2187 |
3.0667 |
3.0667 |
| H14 |
5.0273 |
4.3708 |
3.0091 |
4.6361 |
3.3687 |
2.2660 |
1.0858 |
2.1750 |
3.4052 |
6.1098 |
5.1431 |
2.9276 |
5.5311 |
| 2.6227 |
4.1051 |
4.1051 |
| H15 |
5.7651 |
5.7354 |
4.6881 |
4.7573 |
3.4054 |
3.3531 |
2.1742 |
1.0852 |
2.2931 |
6.7888 |
6.7449 |
5.1025 |
5.2187 |
2.6227 |
| 2.6922 |
2.6922 |
| H16 |
4.2904 |
4.8459 |
4.3938 |
3.0051 |
2.1691 |
3.1309 |
3.1071 |
2.1675 |
1.0976 |
5.1046 |
5.9173 |
5.2481 |
3.0667 |
4.1051 |
2.6922 |
| 1.7629 |
| H17 |
4.2904 |
4.8459 |
4.3938 |
3.0051 |
2.1691 |
3.1309 |
3.1071 |
2.1675 |
1.0976 |
5.1046 |
5.9173 |
5.2481 |
3.0667 |
4.1051 |
2.6922 |
1.7629 |
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Maximum atom distance is 6.7888Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.799 |
|
C1 |
C4 |
C5 |
118.699 |
|
C2 |
C1 |
C4 |
120.698 |
|
C2 |
C3 |
C6 |
118.548 |
|
C3 |
C6 |
C5 |
120.614 |
|
C3 |
C6 |
C7 |
131.227 |
|
C4 |
C5 |
C6 |
120.641 |
|
C4 |
C5 |
C9 |
130.520 |
|
C5 |
C6 |
C7 |
108.159 |
|
C5 |
C9 |
C8 |
102.902 |
|
C6 |
C5 |
C9 |
108.839 |
|
C6 |
C7 |
C8 |
109.479 |
|
C7 |
C8 |
C9 |
110.621 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
119.493 |
|
C1 |
C4 |
H13 |
120.275 |
|
C2 |
C1 |
H10 |
119.571 |
|
C2 |
C3 |
H12 |
120.473 |
|
C3 |
C2 |
H11 |
119.708 |
|
C4 |
C1 |
H10 |
119.731 |
|
C5 |
C4 |
H13 |
121.026 |
|
C5 |
C9 |
H16 |
111.884 |
|
C5 |
C9 |
H17 |
111.884 |
|
C6 |
C3 |
H12 |
120.979 |
|
C6 |
C7 |
H14 |
124.741 |
|
C7 |
C8 |
H15 |
125.751 |
|
C8 |
C7 |
H14 |
125.780 |
|
C8 |
C9 |
H16 |
111.712 |
|
C8 |
C9 |
H17 |
111.712 |
|
C9 |
C8 |
H15 |
123.628 |
|
H16 |
C9 |
H17 |
106.849 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.