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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 C6H6 (Trimethylenecycopropane)
1A' D3H
1910171554
InChI=1S/C6H6/c1-4-5(2)6(4)3/h1-3H2 INChIKey=UPWZWQGQRNPKTE-UHFFFAOYSA-N
B1B95/6-31+G**
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8305 |
0.0000 |
|
0.7351 |
0.3865 |
0.0000 |
| C2 |
0.7193 |
-0.4153 |
0.0000 |
|
-0.7023 |
0.4434 |
0.0000 |
| C3 |
-0.7193 |
-0.4153 |
0.0000 |
|
-0.0329 |
-0.8299 |
0.0000 |
| C4 |
0.0000 |
2.1630 |
0.0000 |
|
1.9146 |
1.0065 |
0.0000 |
| C5 |
1.8732 |
-1.0815 |
0.0000 |
|
-1.8289 |
1.1548 |
0.0000 |
| C6 |
-1.8732 |
-1.0815 |
0.0000 |
|
-0.0856 |
-2.1613 |
0.0000 |
| H7 |
-0.9278 |
2.7225 |
0.0000 |
|
2.8415 |
0.4456 |
0.0000 |
| H8 |
0.9278 |
2.7225 |
0.0000 |
|
1.9781 |
2.0881 |
0.0000 |
| H9 |
2.8217 |
-0.5578 |
0.0000 |
|
-1.8067 |
2.2380 |
0.0000 |
| H10 |
1.8939 |
-2.1648 |
0.0000 |
|
-2.7974 |
0.6690 |
0.0000 |
| H11 |
-1.8939 |
-2.1648 |
0.0000 |
|
-1.0348 |
-2.6837 |
0.0000 |
| H12 |
-2.8217 |
-0.5578 |
0.0000 |
|
0.8193 |
-2.7571 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4385 |
1.4385 |
1.3325 |
2.6767 |
2.6767 |
2.1072 |
2.1072 |
3.1447 |
3.5438 |
3.5438 |
3.1447 |
| C2 |
1.4385 |
|
1.4385 |
2.6767 |
1.3325 |
2.6767 |
3.5438 |
3.1447 |
2.1072 |
2.1072 |
3.1447 |
3.5438 |
| C3 |
1.4385 |
1.4385 |
| 2.6767 |
2.6767 |
1.3325 |
3.1447 |
3.5438 |
3.5438 |
3.1447 |
2.1072 |
2.1072 |
| C4 |
1.3325 |
2.6767 |
2.6767 |
| 3.7464 |
3.7464 |
1.0834 |
1.0834 |
3.9197 |
4.7240 |
4.7240 |
3.9197 |
| C5 |
2.6767 |
1.3325 |
2.6767 |
3.7464 |
| 3.7464 |
4.7240 |
3.9197 |
1.0834 |
1.0834 |
3.9197 |
4.7240 |
| C6 |
2.6767 |
2.6767 |
1.3325 |
3.7464 |
3.7464 |
| 3.9197 |
4.7240 |
4.7240 |
3.9197 |
1.0834 |
1.0834 |
| H7 |
2.1072 |
3.5438 |
3.1447 |
1.0834 |
4.7240 |
3.9197 |
| 1.8556 |
4.9818 |
5.6433 |
4.9818 |
3.7878 |
| H8 |
2.1072 |
3.1447 |
3.5438 |
1.0834 |
3.9197 |
4.7240 |
1.8556 |
| 3.7878 |
4.9818 |
5.6433 |
4.9818 |
| H9 |
3.1447 |
2.1072 |
3.5438 |
3.9197 |
1.0834 |
4.7240 |
4.9818 |
3.7878 |
| 1.8556 |
4.9818 |
5.6433 |
| H10 |
3.5438 |
2.1072 |
3.1447 |
4.7240 |
1.0834 |
3.9197 |
5.6433 |
4.9818 |
1.8556 |
| 3.7878 |
4.9818 |
| H11 |
3.5438 |
3.1447 |
2.1072 |
4.7240 |
3.9197 |
1.0834 |
4.9818 |
5.6433 |
4.9818 |
3.7878 |
| 1.8556 |
| H12 |
3.1447 |
3.5438 |
2.1072 |
3.9197 |
4.7240 |
1.0834 |
3.7878 |
4.9818 |
5.6433 |
4.9818 |
1.8556 |
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Maximum atom distance is 5.6433Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
60.000 |
|
C1 |
C2 |
C5 |
150.000 |
|
C1 |
C3 |
C2 |
60.000 |
|
C1 |
C3 |
C6 |
150.000 |
|
C2 |
C1 |
C3 |
60.000 |
|
C2 |
C1 |
C4 |
150.000 |
|
C2 |
C3 |
C6 |
150.000 |
|
C3 |
C1 |
C4 |
150.000 |
|
C3 |
C2 |
C5 |
150.000 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H7 |
121.093 |
|
C1 |
C4 |
H8 |
121.093 |
|
C2 |
C5 |
H9 |
121.093 |
|
C2 |
C5 |
H10 |
121.093 |
|
C3 |
C6 |
H11 |
121.093 |
|
C3 |
C6 |
H12 |
121.093 |
|
H7 |
C4 |
H8 |
117.815 |
|
H9 |
C5 |
H10 |
117.815 |
|
H11 |
C6 |
H12 |
117.815 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.