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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 C5H8 (1,4-Pentadiene)
1A C2
1910171554
InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2,5H2 INChIKey=QYZLKGVUSQXAMU-UHFFFAOYSA-N
wB97X-D/6-31G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.6667 |
|
0.0000 |
0.6667 |
0.0000 |
| C2 |
0.0000 |
1.2470 |
-0.1788 |
|
1.1736 |
-0.1788 |
-0.4218 |
| C3 |
0.0000 |
-1.2470 |
-0.1788 |
|
-1.1736 |
-0.1788 |
0.4218 |
| C4 |
0.9610 |
2.1649 |
-0.1764 |
|
2.3623 |
-0.1764 |
0.1722 |
| C5 |
-0.9610 |
-2.1649 |
-0.1764 |
|
-2.3623 |
-0.1764 |
-0.1722 |
| H6 |
-0.8837 |
-0.0059 |
1.3187 |
|
-0.3044 |
1.3187 |
-0.8296 |
| H7 |
0.8837 |
0.0059 |
1.3187 |
|
0.3044 |
1.3187 |
0.8296 |
| H8 |
-0.8566 |
1.3665 |
-0.8419 |
|
0.9963 |
-0.8419 |
-1.2683 |
| H9 |
0.8566 |
-1.3665 |
-0.8419 |
|
-0.9963 |
-0.8419 |
1.2683 |
| H10 |
0.9124 |
3.0435 |
-0.8129 |
|
3.1728 |
-0.8129 |
-0.1707 |
| H11 |
-0.9124 |
-3.0435 |
-0.8129 |
|
-3.1728 |
-0.8129 |
0.1707 |
| H12 |
1.8338 |
2.0747 |
0.4672 |
|
2.5726 |
0.4672 |
1.0240 |
| H13 |
-1.8338 |
-2.0747 |
0.4672 |
|
-2.5726 |
0.4672 |
-1.0240 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5067 |
1.5067 |
2.5142 |
2.5142 |
1.0982 |
1.0982 |
2.2084 |
2.2084 |
3.5050 |
3.5050 |
2.7761 |
2.7761 |
| C2 |
1.5067 |
| 2.4941 |
1.3289 |
3.5447 |
2.1432 |
2.1363 |
1.0898 |
2.8292 |
2.1124 |
4.4321 |
2.1130 |
3.8489 |
| C3 |
1.5067 |
2.4941 |
| 3.5447 |
1.3289 |
2.1363 |
2.1432 |
2.8292 |
1.0898 |
4.4321 |
2.1124 |
3.8489 |
2.1130 |
| C4 |
2.5142 |
1.3289 |
3.5447 |
| 4.7372 |
3.2173 |
2.6273 |
2.0938 |
3.5951 |
1.0861 |
5.5716 |
1.0881 |
5.1185 |
| C5 |
2.5142 |
3.5447 |
1.3289 |
4.7372 |
| 2.6273 |
3.2173 |
3.5951 |
2.0938 |
5.5716 |
1.0861 |
5.1185 |
1.0881 |
| H6 |
1.0982 |
2.1432 |
2.1363 |
3.2173 |
2.6273 |
| 1.7674 |
2.5598 |
3.0900 |
4.1315 |
3.7111 |
3.5268 |
2.4305 |
| H7 |
1.0982 |
2.1363 |
2.1432 |
2.6273 |
3.2173 |
1.7674 |
| 3.0900 |
2.5598 |
3.7111 |
4.1315 |
2.4305 |
3.5268 |
| H8 |
2.2084 |
1.0898 |
2.8292 |
2.0938 |
3.5951 |
2.5598 |
3.0900 |
| 3.2256 |
2.4378 |
4.4105 |
3.0746 |
3.8092 |
| H9 |
2.2084 |
2.8292 |
1.0898 |
3.5951 |
2.0938 |
3.0900 |
2.5598 |
3.2256 |
| 4.4105 |
2.4378 |
3.8092 |
3.0746 |
| H10 |
3.5050 |
2.1124 |
4.4321 |
1.0861 |
5.5716 |
4.1315 |
3.7111 |
2.4378 |
4.4105 |
| 6.3547 |
1.8510 |
5.9478 |
| H11 |
3.5050 |
4.4321 |
2.1124 |
5.5716 |
1.0861 |
3.7111 |
4.1315 |
4.4105 |
2.4378 |
6.3547 |
| 5.9478 |
1.8510 |
| H12 |
2.7761 |
2.1130 |
3.8489 |
1.0881 |
5.1185 |
3.5268 |
2.4305 |
3.0746 |
3.8092 |
1.8510 |
5.9478 |
| 5.5378 |
| H13 |
2.7761 |
3.8489 |
2.1130 |
5.1185 |
1.0881 |
2.4305 |
3.5268 |
3.8092 |
3.0746 |
5.9478 |
1.8510 |
5.5378 |
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Maximum atom distance is 6.3547Å
between atoms H10 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
124.796 |
|
C1 |
C3 |
C5 |
124.796 |
|
C2 |
C1 |
C3 |
111.723 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
115.605 |
|
C1 |
C3 |
H9 |
115.605 |
|
C2 |
C1 |
H6 |
109.734 |
|
C2 |
C1 |
H7 |
109.191 |
|
C2 |
C4 |
H10 |
121.693 |
|
C2 |
C4 |
H12 |
121.586 |
|
C3 |
C1 |
H6 |
109.191 |
|
C3 |
C1 |
H7 |
109.734 |
|
C3 |
C5 |
H11 |
121.693 |
|
C3 |
C5 |
H13 |
121.586 |
|
C4 |
C2 |
H8 |
119.590 |
|
C5 |
C3 |
H9 |
119.590 |
|
H6 |
C1 |
H7 |
107.161 |
|
H10 |
C4 |
H12 |
116.720 |
|
H11 |
C5 |
H13 |
116.720 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.