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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
G2
This model chemistry uses a geometry from
MP2=FULL/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2809 |
-0.0163 |
0.0000 |
|
2.1770 |
-0.6807 |
0.0000 |
| C2 |
-1.8520 |
-1.3483 |
0.0000 |
|
2.1751 |
0.7186 |
0.0000 |
| C3 |
-0.4921 |
-1.6610 |
0.0000 |
|
0.9756 |
1.4315 |
0.0000 |
| C4 |
-1.3554 |
1.0315 |
0.0000 |
|
0.9759 |
-1.3960 |
0.0000 |
| C5 |
0.0000 |
0.7248 |
0.0000 |
|
-0.2212 |
-0.6902 |
0.0000 |
| C6 |
0.4326 |
-0.6159 |
0.0000 |
|
-0.2239 |
0.7186 |
0.0000 |
| C7 |
1.8944 |
-0.6231 |
0.0000 |
|
-1.6137 |
1.1716 |
0.0000 |
| C8 |
2.3518 |
0.6480 |
0.0000 |
|
-2.4374 |
0.1009 |
0.0000 |
| C9 |
1.2069 |
1.6246 |
0.0000 |
|
-1.6453 |
-1.1786 |
0.0000 |
| H10 |
-3.3454 |
0.2051 |
0.0000 |
|
3.1231 |
-1.2165 |
0.0000 |
| H11 |
-2.5884 |
-2.1483 |
0.0000 |
|
3.1206 |
1.2556 |
0.0000 |
| H12 |
-0.1640 |
-2.6986 |
0.0000 |
|
0.9799 |
2.5197 |
0.0000 |
| H13 |
-1.6969 |
2.0652 |
0.0000 |
|
0.9855 |
-2.4846 |
0.0000 |
| H14 |
2.5053 |
-1.5209 |
0.0000 |
|
-1.9215 |
2.2131 |
0.0000 |
| H15 |
3.3945 |
0.9491 |
0.0000 |
|
-3.5222 |
0.1324 |
0.0000 |
| H16 |
1.2314 |
2.2814 |
0.8802 |
|
-1.8690 |
-1.7967 |
0.8802 |
| H17 |
1.2314 |
2.2814 |
-0.8802 |
|
-1.8690 |
-1.7967 |
-0.8802 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.3993 |
2.4299 |
1.3980 |
2.3982 |
2.7789 |
4.2191 |
4.6801 |
3.8545 |
1.0873 |
2.1541 |
3.4169 |
2.1619 |
5.0171 |
5.7569 |
4.2884 |
4.2884 |
| C2 |
1.3993 |
|
1.3953 |
2.4310 |
2.7798 |
2.3990 |
3.8159 |
4.6537 |
4.2655 |
2.1548 |
1.0873 |
2.1616 |
3.4170 |
4.3607 |
5.7274 |
4.8432 |
4.8432 |
| C3 |
2.4299 |
1.3953 |
| 2.8275 |
2.4360 |
1.3954 |
2.6024 |
3.6632 |
3.6989 |
3.4093 |
2.1522 |
1.0882 |
3.9161 |
3.0007 |
4.6817 |
4.3918 |
4.3918 |
| C4 |
1.3980 |
2.4310 |
2.8275 |
|
1.3897 |
2.4312 |
3.6467 |
3.7270 |
2.6301 |
2.1547 |
3.4104 |
3.9157 |
1.0886 |
4.6282 |
4.7506 |
3.0048 |
3.0048 |
| C5 |
2.3982 |
2.7798 |
2.4360 |
1.3897 |
|
1.4087 |
2.3249 |
2.3531 |
1.5055 |
3.3855 |
3.8670 |
3.4272 |
2.1624 |
3.3645 |
3.4019 |
2.1712 |
2.1712 |
| C6 |
2.7789 |
2.3990 |
1.3954 |
2.4312 |
1.4087 |
|
1.4618 |
2.2980 |
2.3706 |
3.8661 |
3.3874 |
2.1664 |
3.4239 |
2.2617 |
3.3500 |
3.1317 |
3.1317 |
| C7 |
4.2191 |
3.8159 |
2.6024 |
3.6467 |
2.3249 |
1.4618 |
|
1.3508 |
2.3504 |
5.3047 |
4.7351 |
2.9231 |
4.4859 |
1.0860 |
2.1731 |
3.1065 |
3.1065 |
| C8 |
4.6801 |
4.6537 |
3.6632 |
3.7270 |
2.3531 |
2.2980 |
1.3508 |
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1.5048 |
5.7144 |
5.6767 |
4.1867 |
4.2896 |
2.1743 |
1.0853 |
2.1676 |
2.1676 |
| C9 |
3.8545 |
4.2655 |
3.6989 |
2.6301 |
1.5055 |
2.3706 |
2.3504 |
1.5048 |
| 4.7685 |
5.3515 |
4.5353 |
2.9371 |
3.4030 |
2.2895 |
1.0985 |
1.0985 |
| H10 |
1.0873 |
2.1548 |
3.4093 |
2.1547 |
3.3855 |
3.8661 |
5.3047 |
5.7144 |
4.7685 |
| 2.4721 |
4.3072 |
2.4855 |
6.1000 |
6.7808 |
5.1022 |
5.1022 |
| H11 |
2.1541 |
1.0873 |
2.1522 |
3.4104 |
3.8670 |
3.3874 |
4.7351 |
5.6767 |
5.3515 |
2.4721 |
| 2.4860 |
4.3068 |
5.1322 |
6.7371 |
5.9150 |
5.9150 |
| H12 |
3.4169 |
2.1616 |
1.0882 |
3.9157 |
3.4272 |
2.1664 |
2.9231 |
4.1867 |
4.5353 |
4.3072 |
2.4860 |
| 5.0043 |
2.9176 |
5.0959 |
5.2462 |
5.2462 |
| H13 |
2.1619 |
3.4170 |
3.9161 |
1.0886 |
2.1624 |
3.4239 |
4.4859 |
4.2896 |
2.9371 |
2.4855 |
4.3068 |
5.0043 |
| 5.5244 |
5.2123 |
3.0653 |
3.0653 |
| H14 |
5.0171 |
4.3607 |
3.0007 |
4.6282 |
3.3645 |
2.2617 |
1.0860 |
2.1743 |
3.4030 |
6.1000 |
5.1322 |
2.9176 |
5.5244 |
| 2.6252 |
4.1056 |
4.1056 |
| H15 |
5.7569 |
5.7274 |
4.6817 |
4.7506 |
3.4019 |
3.3500 |
2.1731 |
1.0853 |
2.2895 |
6.7808 |
6.7371 |
5.0959 |
5.2123 |
2.6252 |
| 2.6887 |
2.6887 |
| H16 |
4.2884 |
4.8432 |
4.3918 |
3.0048 |
2.1712 |
3.1317 |
3.1065 |
2.1676 |
1.0985 |
5.1022 |
5.9150 |
5.2462 |
3.0653 |
4.1056 |
2.6887 |
| 1.7604 |
| H17 |
4.2884 |
4.8432 |
4.3918 |
3.0048 |
2.1712 |
3.1317 |
3.1065 |
2.1676 |
1.0985 |
5.1022 |
5.9150 |
5.2462 |
3.0653 |
4.1056 |
2.6887 |
1.7604 |
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Maximum atom distance is 6.7808Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.719 |
|
C1 |
C4 |
C5 |
118.864 |
|
C2 |
C1 |
C4 |
120.574 |
|
C2 |
C3 |
C6 |
118.654 |
|
C3 |
C6 |
C5 |
120.628 |
|
C3 |
C6 |
C7 |
131.243 |
|
C4 |
C5 |
C6 |
120.561 |
|
C4 |
C5 |
C9 |
130.661 |
|
C5 |
C6 |
C7 |
108.128 |
|
C5 |
C9 |
C8 |
102.365 |
|
C6 |
C5 |
C9 |
108.777 |
|
C6 |
C7 |
C8 |
109.658 |
|
C7 |
C8 |
C9 |
111.072 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
119.566 |
|
C1 |
C4 |
H13 |
120.169 |
|
C2 |
C1 |
H10 |
119.671 |
|
C2 |
C3 |
H12 |
120.440 |
|
C3 |
C2 |
H11 |
119.715 |
|
C4 |
C1 |
H10 |
119.755 |
|
C5 |
C4 |
H13 |
120.967 |
|
C5 |
C9 |
H16 |
112.203 |
|
C5 |
C9 |
H17 |
112.203 |
|
C6 |
C3 |
H12 |
120.905 |
|
C6 |
C7 |
H14 |
124.389 |
|
C7 |
C8 |
H15 |
125.761 |
|
C8 |
C7 |
H14 |
125.953 |
|
C8 |
C9 |
H16 |
111.808 |
|
C8 |
C9 |
H17 |
111.808 |
|
C9 |
C8 |
H15 |
123.167 |
|
H16 |
C9 |
H17 |
106.581 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.