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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 C5H4 (pentatetraene)
1A1 D2D
1910171554
InChI=1S/C5H4/c1-3-5-4-2/h1-2H2 INChIKey=UNSWNZFTRPSXHQ-UHFFFAOYSA-N
QCISD/Def2TZVPP
Point group is D2d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.0000 |
|
0.0000 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
1.2794 |
|
1.2794 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
0.0000 |
-1.2794 |
|
-1.2794 |
0.0000 |
0.0000 |
| C4 |
0.0000 |
0.0000 |
2.5941 |
|
2.5941 |
0.0000 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-2.5941 |
|
-2.5941 |
0.0000 |
0.0000 |
| H6 |
0.0000 |
0.9282 |
3.1498 |
|
3.1498 |
0.9282 |
0.0000 |
| H7 |
0.0000 |
-0.9282 |
3.1498 |
|
3.1498 |
-0.9282 |
0.0000 |
| H8 |
0.9282 |
0.0000 |
-3.1498 |
|
-3.1498 |
0.0000 |
0.9282 |
| H9 |
-0.9282 |
0.0000 |
-3.1498 |
|
-3.1498 |
0.0000 |
-0.9282 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.2794 |
1.2794 |
2.5941 |
2.5941 |
3.2837 |
3.2837 |
3.2837 |
3.2837 |
| C2 |
1.2794 |
| 2.5587 |
1.3147 |
3.8734 |
2.0881 |
2.0881 |
4.5254 |
4.5254 |
| C3 |
1.2794 |
2.5587 |
| 3.8734 |
1.3147 |
4.5254 |
4.5254 |
2.0881 |
2.0881 |
| C4 |
2.5941 |
1.3147 |
3.8734 |
| 5.1882 |
1.0818 |
1.0818 |
5.8184 |
5.8184 |
| C5 |
2.5941 |
3.8734 |
1.3147 |
5.1882 |
| 5.8184 |
5.8184 |
1.0818 |
1.0818 |
| H6 |
3.2837 |
2.0881 |
4.5254 |
1.0818 |
5.8184 |
| 1.8564 |
6.4349 |
6.4349 |
| H7 |
3.2837 |
2.0881 |
4.5254 |
1.0818 |
5.8184 |
1.8564 |
| 6.4349 |
6.4349 |
| H8 |
3.2837 |
4.5254 |
2.0881 |
5.8184 |
1.0818 |
6.4349 |
6.4349 |
| 1.8564 |
| H9 |
3.2837 |
4.5254 |
2.0881 |
5.8184 |
1.0818 |
6.4349 |
6.4349 |
1.8564 |
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Maximum atom distance is 6.4349Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
180.000 |
|
C1 |
C3 |
C5 |
180.000 |
|
C2 |
C1 |
C3 |
180.000 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
H6 |
120.908 |
|
C2 |
C4 |
H7 |
120.908 |
|
C3 |
C5 |
H8 |
120.908 |
|
C3 |
C5 |
H9 |
120.908 |
|
H6 |
C4 |
H7 |
118.183 |
|
H8 |
C5 |
H9 |
118.183 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.