|
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
HF/3-21G*
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 |
1.2638 |
|
1.2638 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
0.0000 |
-1.2638 |
|
-1.2638 |
0.0000 |
0.0000 |
| C4 |
0.0000 |
0.0000 |
2.5607 |
|
2.5607 |
0.0000 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-2.5607 |
|
-2.5607 |
0.0000 |
0.0000 |
| H6 |
0.0000 |
0.9178 |
3.1186 |
|
3.1186 |
0.8832 |
0.2496 |
| H7 |
0.0000 |
-0.9178 |
3.1186 |
|
3.1186 |
-0.8832 |
-0.2496 |
| H8 |
0.9178 |
0.0000 |
-3.1186 |
|
-3.1186 |
-0.2496 |
0.8832 |
| H9 |
-0.9178 |
0.0000 |
-3.1186 |
|
-3.1186 |
0.2496 |
-0.8832 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.2638 |
1.2638 |
2.5607 |
2.5607 |
3.2508 |
3.2508 |
3.2508 |
3.2508 |
| C2 |
1.2638 |
| 2.5275 |
1.2969 |
3.8244 |
2.0694 |
2.0694 |
4.4774 |
4.4774 |
| C3 |
1.2638 |
2.5275 |
| 3.8244 |
1.2969 |
4.4774 |
4.4774 |
2.0694 |
2.0694 |
| C4 |
2.5607 |
1.2969 |
3.8244 |
| 5.1214 |
1.0740 |
1.0740 |
5.7529 |
5.7529 |
| C5 |
2.5607 |
3.8244 |
1.2969 |
5.1214 |
| 5.7529 |
5.7529 |
1.0740 |
1.0740 |
| H6 |
3.2508 |
2.0694 |
4.4774 |
1.0740 |
5.7529 |
| 1.8355 |
6.3707 |
6.3707 |
| H7 |
3.2508 |
2.0694 |
4.4774 |
1.0740 |
5.7529 |
1.8355 |
| 6.3707 |
6.3707 |
| H8 |
3.2508 |
4.4774 |
2.0694 |
5.7529 |
1.0740 |
6.3707 |
6.3707 |
| 1.8355 |
| H9 |
3.2508 |
4.4774 |
2.0694 |
5.7529 |
1.0740 |
6.3707 |
6.3707 |
1.8355 |
|
Maximum atom distance is 6.3707Å
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 |
121.293 |
|
C2 |
C4 |
H7 |
121.293 |
|
C3 |
C5 |
H8 |
121.293 |
|
C3 |
C5 |
H9 |
121.293 |
|
H6 |
C4 |
H7 |
117.414 |
|
H8 |
C5 |
H9 |
117.414 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.