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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, (E)-)
1A' C1
1910171554
InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4+ INChIKey=PMJHHCWVYXUKFD-SNAWJCMRSA-N
PBEPBE/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.4119 |
0.8262 |
0.0000 |
|
2.5358 |
-0.2637 |
0.0000 |
| C2 |
-1.4130 |
-0.0783 |
0.0000 |
|
1.3594 |
0.3935 |
0.0000 |
| C3 |
0.0000 |
0.2497 |
0.0000 |
|
0.0560 |
-0.2433 |
0.0000 |
| C4 |
0.9961 |
-0.6618 |
0.0000 |
|
-1.1192 |
0.4213 |
0.0000 |
| C5 |
2.4584 |
-0.3451 |
0.0000 |
|
-2.4731 |
-0.2156 |
0.0000 |
| H6 |
-2.2057 |
1.9009 |
0.0000 |
|
2.5761 |
-1.3573 |
0.0000 |
| H7 |
-3.4619 |
0.5265 |
0.0000 |
|
3.4917 |
0.2641 |
0.0000 |
| H8 |
-1.6598 |
-1.1483 |
0.0000 |
|
1.3597 |
1.4916 |
0.0000 |
| H9 |
0.2566 |
1.3182 |
0.0000 |
|
0.0459 |
-1.3421 |
0.0000 |
| H10 |
0.7261 |
-1.7267 |
0.0000 |
|
-1.0952 |
1.5197 |
0.0000 |
| H11 |
2.6399 |
0.7412 |
0.0000 |
|
-2.4062 |
-1.3150 |
0.0000 |
| H12 |
2.9637 |
-0.7780 |
0.8829 |
|
-3.0627 |
0.0928 |
0.8829 |
| H13 |
2.9637 |
-0.7780 |
-0.8829 |
|
-3.0627 |
0.0928 |
-0.8829 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3475 |
2.4799 |
3.7187 |
5.0092 |
1.0944 |
1.0919 |
2.1129 |
2.7134 |
4.0453 |
5.0526 |
5.6789 |
5.6789 |
| C2 |
1.3475 |
|
1.4506 |
2.4787 |
3.8806 |
2.1320 |
2.1362 |
1.0981 |
2.1766 |
2.7006 |
4.1350 |
4.5194 |
4.5194 |
| C3 |
2.4799 |
1.4506 |
|
1.3501 |
2.5293 |
2.7553 |
3.4729 |
2.1701 |
1.0989 |
2.1056 |
2.6853 |
3.2587 |
3.2587 |
| C4 |
3.7187 |
2.4787 |
1.3501 |
|
1.4963 |
4.1011 |
4.6136 |
2.7001 |
2.1135 |
1.0986 |
2.1612 |
2.1598 |
2.1598 |
| C5 |
5.0092 |
3.8806 |
2.5293 |
1.4963 |
| 5.1767 |
5.9841 |
4.1958 |
2.7594 |
2.2158 |
1.1014 |
1.1055 |
1.1055 |
| H6 |
1.0944 |
2.1320 |
2.7553 |
4.1011 |
5.1767 |
| 1.8620 |
3.0977 |
2.5303 |
4.6643 |
4.9825 |
5.8889 |
5.8889 |
| H7 |
1.0919 |
2.1362 |
3.4729 |
4.6136 |
5.9841 |
1.8620 |
| 2.4601 |
3.8018 |
4.7556 |
6.1056 |
6.6158 |
6.6158 |
| H8 |
2.1129 |
1.0981 |
2.1701 |
2.7001 |
4.1958 |
3.0977 |
2.4601 |
| 3.1234 |
2.4550 |
4.6966 |
4.7216 |
4.7216 |
| H9 |
2.7134 |
2.1766 |
1.0989 |
2.1135 |
2.7594 |
2.5303 |
3.8018 |
3.1234 |
| 3.0809 |
2.4522 |
3.5358 |
3.5358 |
| H10 |
4.0453 |
2.7006 |
2.1056 |
1.0986 |
2.2158 |
4.6643 |
4.7556 |
2.4550 |
3.0809 |
| 3.1231 |
2.5858 |
2.5858 |
| H11 |
5.0526 |
4.1350 |
2.6853 |
2.1612 |
1.1014 |
4.9825 |
6.1056 |
4.6966 |
2.4522 |
3.1231 |
| 1.7867 |
1.7867 |
| H12 |
5.6789 |
4.5194 |
3.2587 |
2.1598 |
1.1055 |
5.8889 |
6.6158 |
4.7216 |
3.5358 |
2.5858 |
1.7867 |
| 1.7658 |
| H13 |
5.6789 |
4.5194 |
3.2587 |
2.1598 |
1.1055 |
5.8889 |
6.6158 |
4.7216 |
3.5358 |
2.5858 |
1.7867 |
1.7658 |
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Maximum atom distance is 6.6158Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.775 |
|
C2 |
C3 |
C4 |
124.474 |
|
C3 |
C4 |
C5 |
125.320 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
119.172 |
|
C2 |
C1 |
H6 |
121.297 |
|
C2 |
C1 |
H7 |
121.908 |
|
C2 |
C3 |
H9 |
116.568 |
|
C3 |
C2 |
H8 |
116.054 |
|
C3 |
C4 |
H10 |
118.235 |
|
C4 |
C3 |
H9 |
118.958 |
|
C4 |
C5 |
H11 |
111.707 |
|
C4 |
C5 |
H12 |
111.333 |
|
C4 |
C5 |
H13 |
111.333 |
|
C5 |
C4 |
H10 |
116.445 |
|
H6 |
C1 |
H7 |
116.795 |
|
H11 |
C5 |
H12 |
108.115 |
|
H11 |
C5 |
H13 |
108.115 |
|
H12 |
C5 |
H13 |
105.994 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.