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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
BLYP/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.1988 |
-0.6031 |
-0.1109 |
|
2.1975 |
-0.6095 |
-0.1028 |
| C2 |
1.4757 |
0.5168 |
0.1049 |
|
1.4769 |
0.5132 |
0.1070 |
| C3 |
0.0135 |
0.6576 |
-0.0892 |
|
0.0155 |
0.6573 |
-0.0915 |
| C4 |
-0.9094 |
-0.2957 |
0.1721 |
|
-0.9107 |
-0.2926 |
0.1707 |
| C5 |
-2.3992 |
-0.1540 |
-0.0501 |
|
-2.3994 |
-0.1477 |
-0.0560 |
| H6 |
1.7414 |
-1.5221 |
-0.4909 |
|
1.7386 |
-1.5286 |
-0.4807 |
| H7 |
3.2755 |
-0.6366 |
0.0796 |
|
3.2736 |
-0.6451 |
0.0907 |
| H8 |
1.9953 |
1.4252 |
0.4394 |
|
1.9980 |
1.4214 |
0.4397 |
| H9 |
-0.3250 |
1.6366 |
-0.4570 |
|
-0.3193 |
1.6358 |
-0.4637 |
| H10 |
-0.5750 |
-1.2548 |
0.5887 |
|
-0.5800 |
-1.2511 |
0.5917 |
| H11 |
-2.6572 |
0.8376 |
-0.4556 |
|
-2.6537 |
0.8432 |
-0.4657 |
| H12 |
-2.7717 |
-0.9185 |
-0.7563 |
|
-2.7722 |
-0.9137 |
-0.7605 |
| H13 |
-2.9606 |
-0.2973 |
0.8911 |
|
-2.9638 |
-0.2860 |
0.8842 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3504 |
2.5230 |
3.1362 |
4.6203 |
1.0946 |
1.0939 |
2.1115 |
3.3920 |
2.9340 |
5.0770 |
5.0222 |
5.2648 |
| C2 |
1.3504 |
|
1.4818 |
2.5206 |
3.9356 |
2.1407 |
2.1378 |
1.0987 |
2.1937 |
2.7529 |
4.1831 |
4.5654 |
4.5785 |
| C3 |
2.5230 |
1.4818 |
|
1.3524 |
2.5458 |
2.8104 |
3.5134 |
2.1900 |
1.0991 |
2.1127 |
2.7017 |
3.2691 |
3.2739 |
| C4 |
3.1362 |
2.5206 |
1.3524 |
|
1.5129 |
2.9951 |
4.1998 |
3.3868 |
2.1144 |
1.0979 |
2.1756 |
2.1722 |
2.1736 |
| C5 |
4.6203 |
3.9356 |
2.5458 |
1.5129 |
| 4.3830 |
5.6966 |
4.6952 |
2.7702 |
2.2243 |
1.1019 |
1.1055 |
1.1053 |
| H6 |
1.0946 |
2.1407 |
2.8104 |
2.9951 |
4.3830 |
| 1.8609 |
3.1010 |
3.7747 |
2.5696 |
4.9917 |
4.5611 |
5.0517 |
| H7 |
1.0939 |
2.1378 |
3.5134 |
4.1998 |
5.6966 |
1.8609 |
| 2.4534 |
4.2917 |
3.9329 |
6.1365 |
6.1113 |
6.2979 |
| H8 |
2.1115 |
1.0987 |
2.1900 |
3.3868 |
4.6952 |
3.1010 |
2.4534 |
| 2.4964 |
3.7163 |
4.7741 |
5.4450 |
5.2662 |
| H9 |
3.3920 |
2.1937 |
1.0991 |
2.1144 |
2.7702 |
3.7747 |
4.2917 |
2.4964 |
| 3.0848 |
2.4653 |
3.5503 |
3.5361 |
| H10 |
2.9340 |
2.7529 |
2.1127 |
1.0979 |
2.2243 |
2.5696 |
3.9329 |
3.7163 |
3.0848 |
| 3.1312 |
2.5977 |
2.5884 |
| H11 |
5.0770 |
4.1831 |
2.7017 |
2.1756 |
1.1019 |
4.9917 |
6.1365 |
4.7741 |
2.4653 |
3.1312 |
| 1.7854 |
1.7871 |
| H12 |
5.0222 |
4.5654 |
3.2691 |
2.1722 |
1.1055 |
4.5611 |
6.1113 |
5.4450 |
3.5503 |
2.5977 |
1.7854 |
| 1.7708 |
| H13 |
5.2648 |
4.5785 |
3.2739 |
2.1736 |
1.1053 |
5.0517 |
6.2979 |
5.2662 |
3.5361 |
2.5884 |
1.7871 |
1.7708 |
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Maximum atom distance is 6.2979Å
between atoms H7 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.895 |
|
C2 |
C3 |
C4 |
125.530 |
|
C3 |
C4 |
C5 |
125.282 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
118.759 |
|
C2 |
C1 |
H6 |
121.869 |
|
C2 |
C1 |
H7 |
121.637 |
|
C2 |
C3 |
H9 |
115.618 |
|
C3 |
C2 |
H8 |
115.338 |
|
C3 |
C4 |
H10 |
118.771 |
|
C4 |
C3 |
H9 |
118.838 |
|
C4 |
C5 |
H11 |
111.650 |
|
C4 |
C5 |
H12 |
111.157 |
|
C4 |
C5 |
H13 |
111.287 |
|
C5 |
C4 |
H10 |
115.944 |
|
H6 |
C1 |
H7 |
116.493 |
|
H11 |
C5 |
H12 |
107.959 |
|
H11 |
C5 |
H13 |
108.122 |
|
H12 |
C5 |
H13 |
106.445 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.