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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
mPW1PW91/6-31G**
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8317 |
0.0000 |
|
0.6891 |
0.4657 |
0.0000 |
| C2 |
0.7203 |
-0.4159 |
0.0000 |
|
-0.7478 |
0.3640 |
0.0000 |
| C3 |
-0.7203 |
-0.4159 |
0.0000 |
|
0.0587 |
-0.8296 |
0.0000 |
| C4 |
0.0000 |
2.1637 |
0.0000 |
|
1.7927 |
1.2114 |
0.0000 |
| C5 |
1.8738 |
-1.0818 |
0.0000 |
|
-1.9455 |
0.9468 |
0.0000 |
| C6 |
-1.8738 |
-1.0818 |
0.0000 |
|
0.1528 |
-2.1583 |
0.0000 |
| H7 |
-0.9279 |
2.7244 |
0.0000 |
|
2.7768 |
0.7566 |
0.0000 |
| H8 |
0.9279 |
2.7244 |
0.0000 |
|
1.7378 |
2.2942 |
0.0000 |
| H9 |
2.8233 |
-0.5586 |
0.0000 |
|
-2.0436 |
2.0265 |
0.0000 |
| H10 |
1.8954 |
-2.1658 |
0.0000 |
|
-2.8557 |
0.3579 |
0.0000 |
| H11 |
-1.8954 |
-2.1658 |
0.0000 |
|
-0.7332 |
-2.7831 |
0.0000 |
| H12 |
-2.8233 |
-0.5586 |
0.0000 |
|
1.1179 |
-2.6521 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4406 |
1.4406 |
1.3320 |
2.6782 |
2.6782 |
2.1079 |
2.1079 |
3.1471 |
3.5465 |
3.5465 |
3.1471 |
| C2 |
1.4406 |
|
1.4406 |
2.6782 |
1.3320 |
2.6782 |
3.5465 |
3.1471 |
2.1079 |
2.1079 |
3.1471 |
3.5465 |
| C3 |
1.4406 |
1.4406 |
| 2.6782 |
2.6782 |
1.3320 |
3.1471 |
3.5465 |
3.5465 |
3.1471 |
2.1079 |
2.1079 |
| C4 |
1.3320 |
2.6782 |
2.6782 |
| 3.7476 |
3.7476 |
1.0841 |
1.0841 |
3.9220 |
4.7262 |
4.7262 |
3.9220 |
| C5 |
2.6782 |
1.3320 |
2.6782 |
3.7476 |
| 3.7476 |
4.7262 |
3.9220 |
1.0841 |
1.0841 |
3.9220 |
4.7262 |
| C6 |
2.6782 |
2.6782 |
1.3320 |
3.7476 |
3.7476 |
| 3.9220 |
4.7262 |
4.7262 |
3.9220 |
1.0841 |
1.0841 |
| H7 |
2.1079 |
3.5465 |
3.1471 |
1.0841 |
4.7262 |
3.9220 |
| 1.8558 |
4.9849 |
5.6467 |
4.9849 |
3.7909 |
| H8 |
2.1079 |
3.1471 |
3.5465 |
1.0841 |
3.9220 |
4.7262 |
1.8558 |
| 3.7909 |
4.9849 |
5.6467 |
4.9849 |
| H9 |
3.1471 |
2.1079 |
3.5465 |
3.9220 |
1.0841 |
4.7262 |
4.9849 |
3.7909 |
| 1.8558 |
4.9849 |
5.6467 |
| H10 |
3.5465 |
2.1079 |
3.1471 |
4.7262 |
1.0841 |
3.9220 |
5.6467 |
4.9849 |
1.8558 |
| 3.7909 |
4.9849 |
| H11 |
3.5465 |
3.1471 |
2.1079 |
4.7262 |
3.9220 |
1.0841 |
4.9849 |
5.6467 |
4.9849 |
3.7909 |
| 1.8558 |
| H12 |
3.1471 |
3.5465 |
2.1079 |
3.9220 |
4.7262 |
1.0841 |
3.7909 |
4.9849 |
5.6467 |
4.9849 |
1.8558 |
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Maximum atom distance is 5.6467Å
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 |
121.144 |
|
C1 |
C4 |
H8 |
121.144 |
|
C2 |
C5 |
H9 |
121.144 |
|
C2 |
C5 |
H10 |
121.144 |
|
C3 |
C6 |
H11 |
121.144 |
|
C3 |
C6 |
H12 |
121.144 |
|
H7 |
C4 |
H8 |
117.713 |
|
H9 |
C5 |
H10 |
117.713 |
|
H11 |
C6 |
H12 |
117.713 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.