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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 (1,3-Pentadiene, (Z)-)
1A' CS
1910171554
InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4- INChIKey=PMJHHCWVYXUKFD-PLNGDYQASA-N
B97D3/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.1740 |
-0.6036 |
-0.0908 |
|
-2.1760 |
-0.5972 |
0.0865 |
| C2 |
1.4605 |
0.5188 |
0.0823 |
|
-1.4588 |
0.5225 |
-0.0892 |
| C3 |
0.0120 |
0.6578 |
-0.0676 |
|
-0.0104 |
0.6581 |
0.0648 |
| C4 |
-0.8980 |
-0.3068 |
0.1422 |
|
0.8976 |
-0.3099 |
-0.1380 |
| C5 |
-2.3734 |
-0.1483 |
-0.0432 |
|
2.3728 |
-0.1547 |
0.0514 |
| H6 |
1.7089 |
-1.5348 |
-0.4045 |
|
-1.7145 |
-1.5284 |
0.4056 |
| H7 |
3.2481 |
-0.6172 |
0.0658 |
|
-3.2496 |
-0.6084 |
-0.0736 |
| H8 |
1.9957 |
1.4334 |
0.3400 |
|
-1.9906 |
1.4375 |
-0.3524 |
| H9 |
-0.3452 |
1.6496 |
-0.3499 |
|
0.3487 |
1.6501 |
0.3440 |
| H10 |
-0.5547 |
-1.2831 |
0.4862 |
|
0.5527 |
-1.2867 |
-0.4789 |
| H11 |
-2.6332 |
0.8641 |
-0.3671 |
|
2.6344 |
0.8584 |
0.3718 |
| H12 |
-2.7533 |
-0.8545 |
-0.7939 |
|
2.7484 |
-0.8587 |
0.8063 |
| H13 |
-2.9169 |
-0.3641 |
0.8861 |
|
2.9187 |
-0.3760 |
-0.8752 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3412 |
2.5032 |
3.0951 |
4.5704 |
1.0871 |
1.0855 |
2.0897 |
3.3898 |
2.8707 |
5.0339 |
4.9835 |
5.1894 |
| C2 |
1.3412 |
|
1.4629 |
2.4996 |
3.8936 |
2.1251 |
2.1180 |
1.0906 |
2.1740 |
2.7334 |
4.1328 |
4.5177 |
4.5374 |
| C3 |
2.5032 |
1.4629 |
|
1.3426 |
2.5180 |
2.7930 |
3.4808 |
2.1686 |
1.0913 |
2.0964 |
2.6701 |
3.2344 |
3.2454 |
| C4 |
3.0951 |
2.4996 |
1.3426 |
|
1.4954 |
2.9331 |
4.1584 |
3.3825 |
2.0918 |
1.0906 |
2.1544 |
2.1490 |
2.1524 |
| C5 |
4.5704 |
3.8936 |
2.5180 |
1.4954 |
| 4.3264 |
5.6421 |
4.6624 |
2.7277 |
2.2081 |
1.0943 |
1.0984 |
1.0980 |
| H6 |
1.0871 |
2.1251 |
2.7930 |
2.9331 |
4.3264 |
| 1.8527 |
3.0736 |
3.7898 |
2.4455 |
4.9609 |
4.5305 |
4.9431 |
| H7 |
1.0855 |
2.1180 |
3.4808 |
4.1584 |
5.6421 |
1.8527 |
| 2.4184 |
4.2688 |
3.8835 |
6.0804 |
6.0673 |
6.2245 |
| H8 |
2.0897 |
1.0906 |
2.1686 |
3.3825 |
4.6624 |
3.0736 |
2.4184 |
| 2.4500 |
3.7290 |
4.7171 |
5.3919 |
5.2596 |
| H9 |
3.3898 |
2.1740 |
1.0913 |
2.0918 |
2.7277 |
3.7898 |
4.2688 |
2.4500 |
| 3.0568 |
2.4191 |
3.5024 |
3.4924 |
| H10 |
2.8707 |
2.7334 |
2.0964 |
1.0906 |
2.2081 |
2.4455 |
3.8835 |
3.7290 |
3.0568 |
| 3.1079 |
2.5799 |
2.5660 |
| H11 |
5.0339 |
4.1328 |
2.6701 |
2.1544 |
1.0943 |
4.9609 |
6.0804 |
4.7171 |
2.4191 |
3.1079 |
| 1.7749 |
1.7775 |
| H12 |
4.9835 |
4.5177 |
3.2344 |
2.1490 |
1.0984 |
4.5305 |
6.0673 |
5.3919 |
3.5024 |
2.5799 |
1.7749 |
| 1.7577 |
| H13 |
5.1894 |
4.5374 |
3.2454 |
2.1524 |
1.0980 |
4.9431 |
6.2245 |
5.2596 |
3.4924 |
2.5660 |
1.7775 |
1.7577 |
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Maximum atom distance is 6.2245Å
between atoms H7 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
126.374 |
|
C2 |
C3 |
C4 |
125.933 |
|
C3 |
C4 |
C5 |
124.972 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
118.120 |
|
C2 |
C1 |
H6 |
121.768 |
|
C2 |
C1 |
H7 |
121.210 |
|
C2 |
C3 |
H9 |
115.909 |
|
C3 |
C2 |
H8 |
115.493 |
|
C3 |
C4 |
H10 |
118.628 |
|
C4 |
C3 |
H9 |
118.135 |
|
C4 |
C5 |
H11 |
111.654 |
|
C4 |
C5 |
H12 |
110.967 |
|
C4 |
C5 |
H13 |
111.264 |
|
C5 |
C4 |
H10 |
116.395 |
|
H6 |
C1 |
H7 |
117.018 |
|
H11 |
C5 |
H12 |
108.084 |
|
H11 |
C5 |
H13 |
108.349 |
|
H12 |
C5 |
H13 |
106.310 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.