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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 (2,3-Pentadiene)
1A C1
1910171554
InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2H3 INChIKey=PODAMDNJNMAKAZ-UHFFFAOYSA-N
PBE1PBE/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 |
0.4123 |
|
0.3942 |
-0.1207 |
0.0000 |
| C2 |
0.0000 |
1.3084 |
0.4118 |
|
0.3937 |
-0.1205 |
1.3084 |
| C3 |
0.0000 |
-1.3084 |
0.4118 |
|
0.3937 |
-0.1205 |
-1.3084 |
| C4 |
-0.8709 |
2.1702 |
-0.4585 |
|
-0.6934 |
-0.6985 |
2.1702 |
| C5 |
0.8709 |
-2.1702 |
-0.4585 |
|
-0.1834 |
0.9670 |
-2.1702 |
| H6 |
0.6801 |
1.8278 |
1.0899 |
|
1.2413 |
0.3312 |
1.8278 |
| H7 |
-0.6801 |
-1.8278 |
1.0899 |
|
0.8431 |
-0.9694 |
-1.8278 |
| H8 |
-1.5113 |
2.8200 |
0.1511 |
|
-0.2980 |
-1.4893 |
2.8200 |
| H9 |
-0.2623 |
2.8250 |
-1.0946 |
|
-1.1234 |
0.0696 |
2.8250 |
| H10 |
-1.5119 |
1.5629 |
-1.1029 |
|
-1.4972 |
-1.1228 |
1.5629 |
| H11 |
1.5113 |
-2.8200 |
0.1511 |
|
0.5870 |
1.4008 |
-2.8200 |
| H12 |
0.2623 |
-2.8250 |
-1.0946 |
|
-0.9698 |
0.5713 |
-2.8250 |
| H13 |
1.5119 |
-1.5629 |
-1.1029 |
|
-0.6119 |
1.7686 |
-1.5629 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3084 |
1.3084 |
2.4953 |
2.4953 |
2.0646 |
2.0646 |
3.2100 |
3.2125 |
2.6503 |
3.2100 |
3.2125 |
2.6503 |
| C2 |
1.3084 |
| 2.6169 |
1.5028 |
3.6901 |
1.0919 |
3.2800 |
2.1533 |
2.1536 |
2.1552 |
4.4040 |
4.4072 |
3.5811 |
| C3 |
1.3084 |
2.6169 |
| 3.6901 |
1.5028 |
3.2800 |
1.0919 |
4.4040 |
4.4072 |
3.5811 |
2.1533 |
2.1536 |
2.1552 |
| C4 |
2.4953 |
1.5028 |
3.6901 |
| 4.6768 |
2.2182 |
4.2916 |
1.0972 |
1.0972 |
1.0931 |
5.5631 |
5.1614 |
4.4754 |
| C5 |
2.4953 |
3.6901 |
1.5028 |
4.6768 |
| 4.2916 |
2.2182 |
5.5631 |
5.1614 |
4.4754 |
1.0972 |
1.0972 |
1.0931 |
| H6 |
2.0646 |
1.0919 |
3.2800 |
2.2182 |
4.2916 |
| 3.9005 |
2.5823 |
2.5797 |
3.1119 |
4.8139 |
5.1571 |
4.1228 |
| H7 |
2.0646 |
3.2800 |
1.0919 |
4.2916 |
2.2182 |
3.9005 |
| 4.8139 |
5.1571 |
4.1228 |
2.5823 |
2.5797 |
3.1119 |
| H8 |
3.2100 |
2.1533 |
4.4040 |
1.0972 |
5.5631 |
2.5823 |
4.8139 |
| 1.7640 |
1.7756 |
6.3988 |
6.0467 |
5.4701 |
| H9 |
3.2125 |
2.1536 |
4.4072 |
1.0972 |
5.1614 |
2.5797 |
5.1571 |
1.7640 |
| 1.7761 |
6.0467 |
5.6743 |
4.7330 |
| H10 |
2.6503 |
2.1552 |
3.5811 |
1.0931 |
4.4754 |
3.1119 |
4.1228 |
1.7756 |
1.7761 |
| 5.4701 |
4.7330 |
4.3490 |
| H11 |
3.2100 |
4.4040 |
2.1533 |
5.5631 |
1.0972 |
4.8139 |
2.5823 |
6.3988 |
6.0467 |
5.4701 |
| 1.7640 |
1.7756 |
| H12 |
3.2125 |
4.4072 |
2.1536 |
5.1614 |
1.0972 |
5.1571 |
2.5797 |
6.0467 |
5.6743 |
4.7330 |
1.7640 |
| 1.7761 |
| H13 |
2.6503 |
3.5811 |
2.1552 |
4.4754 |
1.0931 |
4.1228 |
3.1119 |
5.4701 |
4.7330 |
4.3490 |
1.7756 |
1.7761 |
|
Maximum atom distance is 6.3988Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
125.006 |
|
C1 |
C3 |
C5 |
125.006 |
|
C2 |
C1 |
C3 |
179.951 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
118.385 |
|
C1 |
C3 |
H7 |
118.385 |
|
C2 |
C4 |
H8 |
110.859 |
|
C2 |
C4 |
H9 |
110.887 |
|
C2 |
C4 |
H10 |
111.262 |
|
C3 |
C5 |
H11 |
110.859 |
|
C3 |
C5 |
H12 |
110.887 |
|
C3 |
C5 |
H13 |
111.262 |
|
C4 |
C2 |
H6 |
116.608 |
|
C5 |
C3 |
H7 |
116.608 |
|
H8 |
C4 |
H9 |
107.001 |
|
H8 |
C4 |
H10 |
108.316 |
|
H9 |
C4 |
H10 |
108.365 |
|
H11 |
C5 |
H12 |
107.001 |
|
H11 |
C5 |
H13 |
108.316 |
|
H12 |
C5 |
H13 |
108.365 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.