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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
MP2/6-31G
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8507 |
0.0000 |
|
-0.5132 |
0.6784 |
0.0000 |
| C2 |
0.7367 |
-0.4253 |
0.0000 |
|
0.8442 |
0.1052 |
0.0000 |
| C3 |
-0.7367 |
-0.4253 |
0.0000 |
|
-0.3309 |
-0.7837 |
0.0000 |
| C4 |
0.0000 |
2.1989 |
0.0000 |
|
-1.3266 |
1.7537 |
0.0000 |
| C5 |
1.9043 |
-1.0994 |
0.0000 |
|
2.1820 |
0.2720 |
0.0000 |
| C6 |
-1.9043 |
-1.0994 |
0.0000 |
|
-0.8554 |
-2.0257 |
0.0000 |
| H7 |
-0.9293 |
2.7688 |
0.0000 |
|
-2.4115 |
1.6476 |
0.0000 |
| H8 |
0.9293 |
2.7688 |
0.0000 |
|
-0.9293 |
2.7688 |
0.0000 |
| H9 |
2.8625 |
-0.5796 |
0.0000 |
|
2.6326 |
1.2647 |
0.0000 |
| H10 |
1.9332 |
-2.1892 |
0.0000 |
|
2.8625 |
-0.5796 |
0.0000 |
| H11 |
-1.9332 |
-2.1892 |
0.0000 |
|
-0.2211 |
-2.9122 |
0.0000 |
| H12 |
-2.8625 |
-0.5796 |
0.0000 |
|
-1.9332 |
-2.1892 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4734 |
1.4734 |
1.3482 |
2.7257 |
2.7257 |
2.1314 |
2.1314 |
3.2000 |
3.6025 |
3.6025 |
3.2000 |
| C2 |
1.4734 |
|
1.4734 |
2.7257 |
1.3482 |
2.7257 |
3.6025 |
3.2000 |
2.1314 |
2.1314 |
3.2000 |
3.6025 |
| C3 |
1.4734 |
1.4734 |
| 2.7257 |
2.7257 |
1.3482 |
3.2000 |
3.6025 |
3.6025 |
3.2000 |
2.1314 |
2.1314 |
| C4 |
1.3482 |
2.7257 |
2.7257 |
| 3.8086 |
3.8086 |
1.0901 |
1.0901 |
3.9893 |
4.7951 |
4.7951 |
3.9893 |
| C5 |
2.7257 |
1.3482 |
2.7257 |
3.8086 |
| 3.8086 |
4.7951 |
3.9893 |
1.0901 |
1.0901 |
3.9893 |
4.7951 |
| C6 |
2.7257 |
2.7257 |
1.3482 |
3.8086 |
3.8086 |
| 3.9893 |
4.7951 |
4.7951 |
3.9893 |
1.0901 |
1.0901 |
| H7 |
2.1314 |
3.6025 |
3.2000 |
1.0901 |
4.7951 |
3.9893 |
| 1.8586 |
5.0586 |
5.7250 |
5.0586 |
3.8665 |
| H8 |
2.1314 |
3.2000 |
3.6025 |
1.0901 |
3.9893 |
4.7951 |
1.8586 |
| 3.8665 |
5.0586 |
5.7250 |
5.0586 |
| H9 |
3.2000 |
2.1314 |
3.6025 |
3.9893 |
1.0901 |
4.7951 |
5.0586 |
3.8665 |
| 1.8586 |
5.0586 |
5.7250 |
| H10 |
3.6025 |
2.1314 |
3.2000 |
4.7951 |
1.0901 |
3.9893 |
5.7250 |
5.0586 |
1.8586 |
| 3.8665 |
5.0586 |
| H11 |
3.6025 |
3.2000 |
2.1314 |
4.7951 |
3.9893 |
1.0901 |
5.0586 |
5.7250 |
5.0586 |
3.8665 |
| 1.8586 |
| H12 |
3.2000 |
3.6025 |
2.1314 |
3.9893 |
4.7951 |
1.0901 |
3.8665 |
5.0586 |
5.7250 |
5.0586 |
1.8586 |
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Maximum atom distance is 5.7250Å
between atoms H7 and H10.
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 |
121.522 |
|
C1 |
C4 |
H8 |
121.522 |
|
C2 |
C5 |
H9 |
121.522 |
|
C2 |
C5 |
H10 |
121.522 |
|
C3 |
C6 |
H11 |
121.522 |
|
C3 |
C6 |
H12 |
121.522 |
|
H7 |
C4 |
H8 |
116.957 |
|
H9 |
C5 |
H10 |
116.957 |
|
H11 |
C6 |
H12 |
116.957 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.