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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
G4
This model chemistry uses a geometry from
B3LYP/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
2.3951 |
0.1537 |
0.0000 |
| C2 |
1.1072 |
-0.2071 |
0.0000 |
| C3 |
0.0000 |
0.7350 |
0.0000 |
| C4 |
-1.3107 |
0.4482 |
0.0000 |
| C5 |
-1.9567 |
-0.9047 |
0.0000 |
| H6 |
2.6918 |
1.1988 |
0.0000 |
| H7 |
3.1952 |
-0.5777 |
0.0000 |
| H8 |
0.8635 |
-1.2667 |
0.0000 |
| H9 |
0.2894 |
1.7848 |
0.0000 |
| H10 |
-2.0059 |
1.2859 |
0.0000 |
| H11 |
-1.2363 |
-1.7249 |
0.0000 |
| H12 |
-2.6036 |
-1.0255 |
0.8782 |
| H13 |
-2.6036 |
-1.0255 |
-0.8782 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3375 |
2.4647 |
3.7175 |
4.4787 |
1.0864 |
1.0840 |
2.0889 |
2.6635 |
4.5443 |
4.0886 |
5.2105 |
5.2105 |
| C2 |
1.3375 |
|
1.4537 |
2.5051 |
3.1424 |
2.1184 |
2.1206 |
1.0873 |
2.1532 |
3.4526 |
2.7921 |
3.9002 |
3.9002 |
| C3 |
2.4647 |
1.4537 |
|
1.3417 |
2.5529 |
2.7315 |
3.4543 |
2.1799 |
1.0890 |
2.0802 |
2.7531 |
3.2633 |
3.2633 |
| C4 |
3.7175 |
2.5051 |
1.3417 |
|
1.4993 |
4.0723 |
4.6212 |
2.7691 |
2.0849 |
1.0886 |
2.1744 |
2.1482 |
2.1482 |
| C5 |
4.4787 |
3.1424 |
2.5529 |
1.4993 |
| 5.1024 |
5.1623 |
2.8433 |
3.5041 |
2.1912 |
1.0917 |
1.0974 |
1.0974 |
| H6 |
1.0864 |
2.1184 |
2.7315 |
4.0723 |
5.1024 |
| 1.8465 |
3.0695 |
2.4728 |
4.6985 |
4.8968 |
5.8104 |
5.8104 |
| H7 |
1.0840 |
2.1206 |
3.4543 |
4.6212 |
5.1623 |
1.8465 |
| 2.4314 |
3.7450 |
5.5249 |
4.5776 |
5.8820 |
5.8820 |
| H8 |
2.0889 |
1.0873 |
2.1799 |
2.7691 |
2.8433 |
3.0695 |
2.4314 |
| 3.1050 |
3.8404 |
2.1492 |
3.5847 |
3.5847 |
| H9 |
2.6635 |
2.1532 |
1.0890 |
2.0849 |
3.5041 |
2.4728 |
3.7450 |
3.1050 |
| 2.3489 |
3.8270 |
4.1278 |
4.1278 |
| H10 |
4.5443 |
3.4526 |
2.0802 |
1.0886 |
2.1912 |
4.6985 |
5.5249 |
3.8404 |
2.3489 |
| 3.1077 |
2.5439 |
2.5439 |
| H11 |
4.0886 |
2.7921 |
2.7531 |
2.1744 |
1.0917 |
4.8968 |
4.5776 |
2.1492 |
3.8270 |
3.1077 |
| 1.7692 |
1.7692 |
| H12 |
5.2105 |
3.9002 |
3.2633 |
2.1482 |
1.0974 |
5.8104 |
5.8820 |
3.5847 |
4.1278 |
2.5439 |
1.7692 |
| 1.7564 |
| H13 |
5.2105 |
3.9002 |
3.2633 |
2.1482 |
1.0974 |
5.8104 |
5.8820 |
3.5847 |
4.1278 |
2.5439 |
1.7692 |
1.7564 |
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Maximum atom distance is 5.8820Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.