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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
MP2/TZVP
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 |
1.2774 |
|
1.2774 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
0.0000 |
-1.2774 |
|
-1.2774 |
0.0000 |
0.0000 |
| C4 |
0.0000 |
0.0000 |
2.5938 |
|
2.5938 |
0.0000 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-2.5938 |
|
-2.5938 |
0.0000 |
0.0000 |
| H6 |
0.0000 |
0.9288 |
3.1513 |
|
3.1513 |
0.9288 |
0.0000 |
| H7 |
0.0000 |
-0.9288 |
3.1513 |
|
3.1513 |
-0.9288 |
0.0000 |
| H8 |
0.9288 |
0.0000 |
-3.1513 |
|
-3.1513 |
0.0000 |
0.9288 |
| H9 |
-0.9288 |
0.0000 |
-3.1513 |
|
-3.1513 |
0.0000 |
-0.9288 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.2774 |
1.2774 |
2.5938 |
2.5938 |
3.2853 |
3.2853 |
3.2853 |
3.2853 |
| C2 |
1.2774 |
| 2.5549 |
1.3164 |
3.8713 |
2.0914 |
2.0914 |
4.5251 |
4.5251 |
| C3 |
1.2774 |
2.5549 |
| 3.8713 |
1.3164 |
4.5251 |
4.5251 |
2.0914 |
2.0914 |
| C4 |
2.5938 |
1.3164 |
3.8713 |
| 5.1876 |
1.0832 |
1.0832 |
5.8197 |
5.8197 |
| C5 |
2.5938 |
3.8713 |
1.3164 |
5.1876 |
| 5.8197 |
5.8197 |
1.0832 |
1.0832 |
| H6 |
3.2853 |
2.0914 |
4.5251 |
1.0832 |
5.8197 |
| 1.8576 |
6.4380 |
6.4380 |
| H7 |
3.2853 |
2.0914 |
4.5251 |
1.0832 |
5.8197 |
1.8576 |
| 6.4380 |
6.4380 |
| H8 |
3.2853 |
4.5251 |
2.0914 |
5.8197 |
1.0832 |
6.4380 |
6.4380 |
| 1.8576 |
| H9 |
3.2853 |
4.5251 |
2.0914 |
5.8197 |
1.0832 |
6.4380 |
6.4380 |
1.8576 |
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Maximum atom distance is 6.4380Å
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 |
120.973 |
|
C2 |
C4 |
H7 |
120.973 |
|
C3 |
C5 |
H8 |
120.973 |
|
C3 |
C5 |
H9 |
120.973 |
|
H6 |
C4 |
H7 |
118.054 |
|
H8 |
C5 |
H9 |
118.054 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.