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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
MP2=FULL/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.3739 |
0.1490 |
0.0000 |
|
2.3725 |
-0.1707 |
0.0000 |
| C2 |
1.0871 |
-0.2124 |
0.0000 |
|
1.0488 |
-0.3563 |
0.0000 |
| C3 |
0.0000 |
0.7397 |
0.0000 |
|
0.0992 |
0.7330 |
0.0000 |
| C4 |
-1.3082 |
0.4514 |
0.0000 |
|
-1.2358 |
0.6228 |
0.0000 |
| C5 |
-1.9264 |
-0.9025 |
0.0000 |
|
-2.0300 |
-0.6360 |
0.0000 |
| H6 |
2.6552 |
1.1899 |
0.0000 |
|
2.7908 |
0.8231 |
0.0000 |
| H7 |
3.1632 |
-0.5820 |
0.0000 |
|
3.0566 |
-1.0010 |
0.0000 |
| H8 |
0.8462 |
-1.2620 |
0.0000 |
|
0.6693 |
-1.3641 |
0.0000 |
| H9 |
0.2882 |
1.7800 |
0.0000 |
|
0.5243 |
1.7253 |
0.0000 |
| H10 |
-1.9975 |
1.2818 |
0.0000 |
|
-1.8075 |
1.5381 |
0.0000 |
| H11 |
-1.1911 |
-1.6973 |
0.0000 |
|
-1.4079 |
-1.5223 |
0.0000 |
| H12 |
-2.5615 |
-1.0310 |
0.8733 |
|
-2.6767 |
-0.6781 |
0.8733 |
| H13 |
-2.5615 |
-1.0310 |
-0.8733 |
|
-2.6767 |
-0.6781 |
-0.8733 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3366 |
2.4463 |
3.6945 |
4.4270 |
1.0782 |
1.0758 |
2.0796 |
2.6477 |
4.5158 |
4.0148 |
5.1492 |
5.1492 |
| C2 |
1.3366 |
|
1.4451 |
2.4856 |
3.0916 |
2.1036 |
2.1087 |
1.0769 |
2.1466 |
3.4275 |
2.7195 |
3.8400 |
3.8400 |
| C3 |
2.4463 |
1.4451 |
|
1.3396 |
2.5314 |
2.6931 |
3.4283 |
2.1732 |
1.0795 |
2.0697 |
2.7125 |
3.2341 |
3.2341 |
| C4 |
3.6945 |
2.4856 |
1.3396 |
|
1.4884 |
4.0316 |
4.5893 |
2.7527 |
2.0769 |
1.0792 |
2.1520 |
2.1287 |
2.1287 |
| C5 |
4.4270 |
3.0916 |
2.5314 |
1.4884 |
| 5.0368 |
5.0997 |
2.7958 |
3.4786 |
2.1855 |
1.0828 |
1.0875 |
1.0875 |
| H6 |
1.0782 |
2.1036 |
2.6931 |
4.0316 |
5.0368 |
| 1.8433 |
3.0470 |
2.4394 |
4.6535 |
4.8094 |
5.7367 |
5.7367 |
| H7 |
1.0758 |
2.1087 |
3.4283 |
4.5893 |
5.0997 |
1.8433 |
| 2.4148 |
3.7209 |
5.4870 |
4.4949 |
5.8084 |
5.8084 |
| H8 |
2.0796 |
1.0769 |
2.1732 |
2.7527 |
2.7958 |
3.0470 |
2.4148 |
| 3.0928 |
3.8154 |
2.0833 |
3.5255 |
3.5255 |
| H9 |
2.6477 |
2.1466 |
1.0795 |
2.0769 |
3.4786 |
2.4394 |
3.7209 |
3.0928 |
| 2.3393 |
3.7789 |
4.0970 |
4.0970 |
| H10 |
4.5158 |
3.4275 |
2.0697 |
1.0792 |
2.1855 |
4.6535 |
5.4870 |
3.8154 |
2.3393 |
| 3.0864 |
2.5358 |
2.5358 |
| H11 |
4.0148 |
2.7195 |
2.7125 |
2.1520 |
1.0828 |
4.8094 |
4.4949 |
2.0833 |
3.7789 |
3.0864 |
| 1.7564 |
1.7564 |
| H12 |
5.1492 |
3.8400 |
3.2341 |
2.1287 |
1.0875 |
5.7367 |
5.8084 |
3.5255 |
4.0970 |
2.5358 |
1.7564 |
| 1.7467 |
| H13 |
5.1492 |
3.8400 |
3.2341 |
2.1287 |
1.0875 |
5.7367 |
5.8084 |
3.5255 |
4.0970 |
2.5358 |
1.7564 |
1.7467 |
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Maximum atom distance is 5.8084Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.102 |
|
C2 |
C3 |
C4 |
126.364 |
|
C3 |
C4 |
C5 |
126.968 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
118.616 |
|
C2 |
C1 |
H6 |
120.807 |
|
C2 |
C1 |
H7 |
121.509 |
|
C2 |
C3 |
H9 |
115.726 |
|
C3 |
C2 |
H8 |
118.282 |
|
C3 |
C4 |
H10 |
117.267 |
|
C4 |
C3 |
H9 |
117.911 |
|
C4 |
C5 |
H11 |
112.684 |
|
C4 |
C5 |
H12 |
110.491 |
|
C4 |
C5 |
H13 |
110.491 |
|
C5 |
C4 |
H10 |
115.765 |
|
H6 |
C1 |
H7 |
117.684 |
|
H11 |
C5 |
H12 |
108.053 |
|
H11 |
C5 |
H13 |
108.053 |
|
H12 |
C5 |
H13 |
106.852 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.