|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C5H4 (pentatetraene)
1A1 D2D
1910171554
InChI=1S/C5H4/c1-3-5-4-2/h1-2H2 INChIKey=UNSWNZFTRPSXHQ-UHFFFAOYSA-N
B2PLYP=FULL/6-31G(2df,p)
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 |
1.2735 |
|
1.2735 |
0.0000 |
0.0000 |
C3 |
0.0000 |
0.0000 |
-1.2735 |
|
-1.2735 |
0.0000 |
0.0000 |
C4 |
0.0000 |
0.0000 |
2.5835 |
|
2.5835 |
0.0000 |
0.0000 |
C5 |
0.0000 |
0.0000 |
-2.5835 |
|
-2.5835 |
0.0000 |
0.0000 |
H6 |
0.0000 |
0.9257 |
3.1477 |
|
3.1477 |
0.9257 |
0.0000 |
H7 |
0.0000 |
-0.9257 |
3.1477 |
|
3.1477 |
-0.9257 |
0.0000 |
H8 |
0.9257 |
0.0000 |
-3.1477 |
|
-3.1477 |
0.0000 |
0.9257 |
H9 |
-0.9257 |
0.0000 |
-3.1477 |
|
-3.1477 |
0.0000 |
-0.9257 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.2735 |
1.2735 |
2.5835 |
2.5835 |
3.2810 |
3.2810 |
3.2810 |
3.2810 |
C2 |
1.2735 |
| 2.5471 |
1.3099 |
3.8570 |
2.0903 |
2.0903 |
4.5171 |
4.5171 |
C3 |
1.2735 |
2.5471 |
| 3.8570 |
1.3099 |
4.5171 |
4.5171 |
2.0903 |
2.0903 |
C4 |
2.5835 |
1.3099 |
3.8570 |
| 5.1670 |
1.0841 |
1.0841 |
5.8055 |
5.8055 |
C5 |
2.5835 |
3.8570 |
1.3099 |
5.1670 |
| 5.8055 |
5.8055 |
1.0841 |
1.0841 |
H6 |
3.2810 |
2.0903 |
4.5171 |
1.0841 |
5.8055 |
| 1.8514 |
6.4301 |
6.4301 |
H7 |
3.2810 |
2.0903 |
4.5171 |
1.0841 |
5.8055 |
1.8514 |
| 6.4301 |
6.4301 |
H8 |
3.2810 |
4.5171 |
2.0903 |
5.8055 |
1.0841 |
6.4301 |
6.4301 |
| 1.8514 |
H9 |
3.2810 |
4.5171 |
2.0903 |
5.8055 |
1.0841 |
6.4301 |
6.4301 |
1.8514 |
|
Maximum atom distance is 6.4301Å
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 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C4 |
H6 |
121.362 |
|
C2 |
C4 |
H7 |
121.362 |
C3 |
C5 |
H8 |
121.362 |
|
C3 |
C5 |
H9 |
121.362 |
H6 |
C4 |
H7 |
117.276 |
|
H8 |
C5 |
H9 |
117.276 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.