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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
QCISD/aug-cc-pVTZ
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8363 |
0.0000 |
|
-0.5105 |
0.6624 |
0.0000 |
| C2 |
0.7242 |
-0.4181 |
0.0000 |
|
0.8289 |
0.1109 |
0.0000 |
| C3 |
-0.7242 |
-0.4181 |
0.0000 |
|
-0.3184 |
-0.7733 |
0.0000 |
| C4 |
0.0000 |
2.1672 |
0.0000 |
|
-1.3230 |
1.7165 |
0.0000 |
| C5 |
1.8768 |
-1.0836 |
0.0000 |
|
2.1480 |
0.2875 |
0.0000 |
| C6 |
-1.8768 |
-1.0836 |
0.0000 |
|
-0.8251 |
-2.0040 |
0.0000 |
| H7 |
-0.9277 |
2.7233 |
0.0000 |
|
-2.3973 |
1.5907 |
0.0000 |
| H8 |
0.9277 |
2.7233 |
0.0000 |
|
-0.9277 |
2.7233 |
0.0000 |
| H9 |
2.8223 |
-0.5583 |
0.0000 |
|
2.5762 |
1.2807 |
0.0000 |
| H10 |
1.8946 |
-2.1651 |
0.0000 |
|
2.8223 |
-0.5583 |
0.0000 |
| H11 |
-1.8946 |
-2.1651 |
0.0000 |
|
-0.1789 |
-2.8714 |
0.0000 |
| H12 |
-2.8223 |
-0.5583 |
0.0000 |
|
-1.8946 |
-2.1651 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4484 |
1.4484 |
1.3309 |
2.6848 |
2.6848 |
2.1028 |
2.1028 |
3.1480 |
3.5493 |
3.5493 |
3.1480 |
| C2 |
1.4484 |
|
1.4484 |
2.6848 |
1.3309 |
2.6848 |
3.5493 |
3.1480 |
2.1028 |
2.1028 |
3.1480 |
3.5493 |
| C3 |
1.4484 |
1.4484 |
| 2.6848 |
2.6848 |
1.3309 |
3.1480 |
3.5493 |
3.5493 |
3.1480 |
2.1028 |
2.1028 |
| C4 |
1.3309 |
2.6848 |
2.6848 |
| 3.7537 |
3.7537 |
1.0816 |
1.0816 |
3.9234 |
4.7284 |
4.7284 |
3.9234 |
| C5 |
2.6848 |
1.3309 |
2.6848 |
3.7537 |
| 3.7537 |
4.7284 |
3.9234 |
1.0816 |
1.0816 |
3.9234 |
4.7284 |
| C6 |
2.6848 |
2.6848 |
1.3309 |
3.7537 |
3.7537 |
| 3.9234 |
4.7284 |
4.7284 |
3.9234 |
1.0816 |
1.0816 |
| H7 |
2.1028 |
3.5493 |
3.1480 |
1.0816 |
4.7284 |
3.9234 |
| 1.8554 |
4.9831 |
5.6446 |
4.9831 |
3.7892 |
| H8 |
2.1028 |
3.1480 |
3.5493 |
1.0816 |
3.9234 |
4.7284 |
1.8554 |
| 3.7892 |
4.9831 |
5.6446 |
4.9831 |
| H9 |
3.1480 |
2.1028 |
3.5493 |
3.9234 |
1.0816 |
4.7284 |
4.9831 |
3.7892 |
| 1.8554 |
4.9831 |
5.6446 |
| H10 |
3.5493 |
2.1028 |
3.1480 |
4.7284 |
1.0816 |
3.9234 |
5.6446 |
4.9831 |
1.8554 |
| 3.7892 |
4.9831 |
| H11 |
3.5493 |
3.1480 |
2.1028 |
4.7284 |
3.9234 |
1.0816 |
4.9831 |
5.6446 |
4.9831 |
3.7892 |
| 1.8554 |
| H12 |
3.1480 |
3.5493 |
2.1028 |
3.9234 |
4.7284 |
1.0816 |
3.7892 |
4.9831 |
5.6446 |
4.9831 |
1.8554 |
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Maximum atom distance is 5.6446Å
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 |
120.943 |
|
C1 |
C4 |
H8 |
120.943 |
|
C2 |
C5 |
H9 |
120.943 |
|
C2 |
C5 |
H10 |
120.943 |
|
C3 |
C6 |
H11 |
120.943 |
|
C3 |
C6 |
H12 |
120.943 |
|
H7 |
C4 |
H8 |
118.115 |
|
H9 |
C5 |
H10 |
118.114 |
|
H11 |
C6 |
H12 |
118.114 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.