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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=FULL/6-31G
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8505 |
0.0000 |
|
-0.5131 |
0.6783 |
0.0000 |
| C2 |
0.7365 |
-0.4252 |
0.0000 |
|
0.8440 |
0.1052 |
0.0000 |
| C3 |
-0.7365 |
-0.4252 |
0.0000 |
|
-0.3308 |
-0.7835 |
0.0000 |
| C4 |
0.0000 |
2.1984 |
0.0000 |
|
-1.3263 |
1.7532 |
0.0000 |
| C5 |
1.9039 |
-1.0992 |
0.0000 |
|
2.1815 |
0.2720 |
0.0000 |
| C6 |
-1.9039 |
-1.0992 |
0.0000 |
|
-0.8552 |
-2.0252 |
0.0000 |
| H7 |
-0.9292 |
2.7684 |
0.0000 |
|
-2.4112 |
1.6472 |
0.0000 |
| H8 |
0.9292 |
2.7684 |
0.0000 |
|
-0.9292 |
2.7684 |
0.0000 |
| H9 |
2.8620 |
-0.5795 |
0.0000 |
|
2.6321 |
1.2645 |
0.0000 |
| H10 |
1.9329 |
-2.1889 |
0.0000 |
|
2.8621 |
-0.5795 |
0.0000 |
| H11 |
-1.9329 |
-2.1889 |
0.0000 |
|
-0.2209 |
-2.9118 |
0.0000 |
| H12 |
-2.8620 |
-0.5795 |
0.0000 |
|
-1.9329 |
-2.1889 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4731 |
1.4731 |
1.3479 |
2.7251 |
2.7251 |
2.1311 |
2.1311 |
3.1994 |
3.6019 |
3.6019 |
3.1994 |
| C2 |
1.4731 |
|
1.4731 |
2.7251 |
1.3479 |
2.7251 |
3.6019 |
3.1994 |
2.1311 |
2.1311 |
3.1994 |
3.6019 |
| C3 |
1.4731 |
1.4731 |
| 2.7251 |
2.7251 |
1.3479 |
3.1994 |
3.6019 |
3.6019 |
3.1994 |
2.1311 |
2.1311 |
| C4 |
1.3479 |
2.7251 |
2.7251 |
| 3.8077 |
3.8077 |
1.0900 |
1.0900 |
3.9885 |
4.7942 |
4.7942 |
3.9885 |
| C5 |
2.7251 |
1.3479 |
2.7251 |
3.8077 |
| 3.8077 |
4.7942 |
3.9885 |
1.0900 |
1.0900 |
3.9885 |
4.7942 |
| C6 |
2.7251 |
2.7251 |
1.3479 |
3.8077 |
3.8077 |
| 3.9885 |
4.7942 |
4.7942 |
3.9885 |
1.0900 |
1.0900 |
| H7 |
2.1311 |
3.6019 |
3.1994 |
1.0900 |
4.7942 |
3.9885 |
| 1.8583 |
5.0578 |
5.7241 |
5.0578 |
3.8658 |
| H8 |
2.1311 |
3.1994 |
3.6019 |
1.0900 |
3.9885 |
4.7942 |
1.8583 |
| 3.8658 |
5.0578 |
5.7241 |
5.0578 |
| H9 |
3.1994 |
2.1311 |
3.6019 |
3.9885 |
1.0900 |
4.7942 |
5.0578 |
3.8658 |
| 1.8583 |
5.0578 |
5.7241 |
| H10 |
3.6019 |
2.1311 |
3.1994 |
4.7942 |
1.0900 |
3.9885 |
5.7241 |
5.0578 |
1.8583 |
| 3.8658 |
5.0578 |
| H11 |
3.6019 |
3.1994 |
2.1311 |
4.7942 |
3.9885 |
1.0900 |
5.0578 |
5.7241 |
5.0578 |
3.8658 |
| 1.8583 |
| H12 |
3.1994 |
3.6019 |
2.1311 |
3.9885 |
4.7942 |
1.0900 |
3.8658 |
5.0578 |
5.7241 |
5.0578 |
1.8583 |
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Maximum atom distance is 5.7241Å
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 |
121.525 |
|
C1 |
C4 |
H8 |
121.525 |
|
C2 |
C5 |
H9 |
121.525 |
|
C2 |
C5 |
H10 |
121.525 |
|
C3 |
C6 |
H11 |
121.525 |
|
C3 |
C6 |
H12 |
121.525 |
|
H7 |
C4 |
H8 |
116.950 |
|
H9 |
C5 |
H10 |
116.950 |
|
H11 |
C6 |
H12 |
116.950 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.