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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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Geometry for C5H8 (1,3-Pentadiene, (Z)-)
1A' CS
1910171554
InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4- INChIKey=PMJHHCWVYXUKFD-PLNGDYQASA-N
HF/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.3842 |
0.1356 |
0.0000 |
|
2.3822 |
-0.1676 |
0.0000 |
| C2 |
1.1111 |
-0.2241 |
0.0000 |
|
1.0738 |
-0.3631 |
0.0000 |
| C3 |
0.0000 |
0.7352 |
0.0000 |
|
0.0932 |
0.7293 |
0.0000 |
| C4 |
-1.2973 |
0.4604 |
0.0000 |
|
-1.2285 |
0.6210 |
0.0000 |
| C5 |
-1.9618 |
-0.8871 |
0.0000 |
|
-2.0584 |
-0.6314 |
0.0000 |
| H6 |
2.6807 |
1.1711 |
0.0000 |
|
2.8075 |
0.8220 |
0.0000 |
| H7 |
3.1750 |
-0.5930 |
0.0000 |
|
3.0743 |
-0.9905 |
0.0000 |
| H8 |
0.8700 |
-1.2732 |
0.0000 |
|
0.7017 |
-1.3731 |
0.0000 |
| H9 |
0.2930 |
1.7733 |
0.0000 |
|
0.5153 |
1.7219 |
0.0000 |
| H10 |
-1.9771 |
1.2981 |
0.0000 |
|
-1.7967 |
1.5381 |
0.0000 |
| H11 |
-1.2583 |
-1.7091 |
0.0000 |
|
-1.4646 |
-1.5359 |
0.0000 |
| H12 |
-2.6002 |
-0.9933 |
0.8736 |
|
-2.7051 |
-0.6559 |
0.8736 |
| H13 |
-2.6002 |
-0.9933 |
-0.8736 |
|
-2.7051 |
-0.6559 |
-0.8736 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3229 |
2.4585 |
3.6958 |
4.4647 |
1.0771 |
1.0753 |
2.0682 |
2.6562 |
4.5136 |
4.0829 |
5.1848 |
5.1848 |
| C2 |
1.3229 |
|
1.4680 |
2.5038 |
3.1437 |
2.1001 |
2.0966 |
1.0764 |
2.1585 |
3.4430 |
2.7962 |
3.8896 |
3.8896 |
| C3 |
2.4585 |
1.4680 |
|
1.3261 |
2.5458 |
2.7159 |
3.4416 |
2.1888 |
1.0786 |
2.0557 |
2.7491 |
3.2422 |
3.2422 |
| C4 |
3.6958 |
2.5038 |
1.3261 |
|
1.5024 |
4.0410 |
4.5947 |
2.7753 |
2.0622 |
1.0789 |
2.1698 |
2.1386 |
2.1386 |
| C5 |
4.4647 |
3.1437 |
2.5458 |
1.5024 |
| 5.0784 |
5.1453 |
2.8580 |
3.4874 |
2.1853 |
1.0819 |
1.0872 |
1.0872 |
| H6 |
1.0771 |
2.1001 |
2.7159 |
4.0410 |
5.0784 |
| 1.8320 |
3.0419 |
2.4625 |
4.6596 |
4.8796 |
5.7737 |
5.7737 |
| H7 |
1.0753 |
2.0966 |
3.4416 |
4.5947 |
5.1453 |
1.8320 |
| 2.4033 |
3.7290 |
5.4882 |
4.5716 |
5.8546 |
5.8546 |
| H8 |
2.0682 |
1.0764 |
2.1888 |
2.7753 |
2.8580 |
3.0419 |
2.4033 |
| 3.1006 |
3.8364 |
2.1724 |
3.5894 |
3.5894 |
| H9 |
2.6562 |
2.1585 |
1.0786 |
2.0622 |
3.4874 |
2.4625 |
3.7290 |
3.1006 |
| 2.3193 |
3.8122 |
4.0973 |
4.0973 |
| H10 |
4.5136 |
3.4430 |
2.0557 |
1.0789 |
2.1853 |
4.6596 |
5.4882 |
3.8364 |
2.3193 |
| 3.0919 |
2.5302 |
2.5302 |
| H11 |
4.0829 |
2.7962 |
2.7491 |
2.1698 |
1.0819 |
4.8796 |
4.5716 |
2.1724 |
3.8122 |
3.0919 |
| 1.7539 |
1.7539 |
| H12 |
5.1848 |
3.8896 |
3.2422 |
2.1386 |
1.0872 |
5.7737 |
5.8546 |
3.5894 |
4.0973 |
2.5302 |
1.7539 |
| 1.7471 |
| H13 |
5.1848 |
3.8896 |
3.2422 |
2.1386 |
1.0872 |
5.7737 |
5.8546 |
3.5894 |
4.0973 |
2.5302 |
1.7539 |
1.7471 |
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Maximum atom distance is 5.8546Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.415 |
|
C2 |
C3 |
C4 |
127.229 |
|
C3 |
C4 |
C5 |
128.213 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
118.721 |
|
C2 |
C1 |
H6 |
121.758 |
|
C2 |
C1 |
H7 |
121.570 |
|
C2 |
C3 |
H9 |
115.046 |
|
C3 |
C2 |
H8 |
117.864 |
|
C3 |
C4 |
H10 |
117.096 |
|
C4 |
C3 |
H9 |
117.725 |
|
C4 |
C5 |
H11 |
113.186 |
|
C4 |
C5 |
H12 |
110.323 |
|
C4 |
C5 |
H13 |
110.323 |
|
C5 |
C4 |
H10 |
114.691 |
|
H6 |
C1 |
H7 |
116.672 |
|
H11 |
C5 |
H12 |
107.917 |
|
H11 |
C5 |
H13 |
107.917 |
|
H12 |
C5 |
H13 |
106.938 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.