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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
B3PW91/6-31G
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8389 |
0.0000 |
|
0.7410 |
0.3934 |
0.0000 |
| C2 |
0.7265 |
-0.4195 |
0.0000 |
|
-0.7112 |
0.4450 |
0.0000 |
| C3 |
-0.7265 |
-0.4195 |
0.0000 |
|
-0.0298 |
-0.8384 |
0.0000 |
| C4 |
0.0000 |
2.1738 |
0.0000 |
|
1.9199 |
1.0194 |
0.0000 |
| C5 |
1.8826 |
-1.0869 |
0.0000 |
|
-1.8428 |
1.1530 |
0.0000 |
| C6 |
-1.8826 |
-1.0869 |
0.0000 |
|
-0.0771 |
-2.1724 |
0.0000 |
| H7 |
-0.9259 |
2.7407 |
0.0000 |
|
2.8548 |
0.4675 |
0.0000 |
| H8 |
0.9259 |
2.7407 |
0.0000 |
|
1.9864 |
2.1031 |
0.0000 |
| H9 |
2.8364 |
-0.5685 |
0.0000 |
|
-1.8323 |
2.2386 |
0.0000 |
| H10 |
1.9105 |
-2.1722 |
0.0000 |
|
-2.8145 |
0.6687 |
0.0000 |
| H11 |
-1.9105 |
-2.1722 |
0.0000 |
|
-1.0225 |
-2.7061 |
0.0000 |
| H12 |
-2.8364 |
-0.5685 |
0.0000 |
|
0.8281 |
-2.7718 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4531 |
1.4531 |
1.3349 |
2.6931 |
2.6931 |
2.1151 |
2.1151 |
3.1664 |
3.5661 |
3.5661 |
3.1664 |
| C2 |
1.4531 |
|
1.4531 |
2.6931 |
1.3349 |
2.6931 |
3.5661 |
3.1664 |
2.1151 |
2.1151 |
3.1664 |
3.5661 |
| C3 |
1.4531 |
1.4531 |
| 2.6931 |
2.6931 |
1.3349 |
3.1664 |
3.5661 |
3.5661 |
3.1664 |
2.1151 |
2.1151 |
| C4 |
1.3349 |
2.6931 |
2.6931 |
| 3.7651 |
3.7651 |
1.0856 |
1.0856 |
3.9453 |
4.7474 |
4.7474 |
3.9453 |
| C5 |
2.6931 |
1.3349 |
2.6931 |
3.7651 |
| 3.7651 |
4.7474 |
3.9453 |
1.0856 |
1.0856 |
3.9453 |
4.7474 |
| C6 |
2.6931 |
2.6931 |
1.3349 |
3.7651 |
3.7651 |
| 3.9453 |
4.7474 |
4.7474 |
3.9453 |
1.0856 |
1.0856 |
| H7 |
2.1151 |
3.5661 |
3.1664 |
1.0856 |
4.7474 |
3.9453 |
| 1.8518 |
5.0105 |
5.6728 |
5.0105 |
3.8211 |
| H8 |
2.1151 |
3.1664 |
3.5661 |
1.0856 |
3.9453 |
4.7474 |
1.8518 |
| 3.8211 |
5.0105 |
5.6728 |
5.0105 |
| H9 |
3.1664 |
2.1151 |
3.5661 |
3.9453 |
1.0856 |
4.7474 |
5.0105 |
3.8211 |
| 1.8518 |
5.0105 |
5.6728 |
| H10 |
3.5661 |
2.1151 |
3.1664 |
4.7474 |
1.0856 |
3.9453 |
5.6728 |
5.0105 |
1.8518 |
| 3.8211 |
5.0105 |
| H11 |
3.5661 |
3.1664 |
2.1151 |
4.7474 |
3.9453 |
1.0856 |
5.0105 |
5.6728 |
5.0105 |
3.8211 |
| 1.8518 |
| H12 |
3.1664 |
3.5661 |
2.1151 |
3.9453 |
4.7474 |
1.0856 |
3.8211 |
5.0105 |
5.6728 |
5.0105 |
1.8518 |
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Maximum atom distance is 5.6728Å
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 |
121.477 |
|
C1 |
C4 |
H8 |
121.477 |
|
C2 |
C5 |
H9 |
121.477 |
|
C2 |
C5 |
H10 |
121.477 |
|
C3 |
C6 |
H11 |
121.477 |
|
C3 |
C6 |
H12 |
121.477 |
|
H7 |
C4 |
H8 |
117.047 |
|
H9 |
C5 |
H10 |
117.047 |
|
H11 |
C6 |
H12 |
117.047 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.