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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
B1B95/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.4486 |
0.8151 |
0.0000 |
|
2.5664 |
-0.2713 |
0.0000 |
| C2 |
-1.4314 |
-0.1041 |
0.0000 |
|
1.3758 |
0.4085 |
0.0000 |
| C3 |
0.0000 |
0.2557 |
0.0000 |
|
0.0548 |
-0.2498 |
0.0000 |
| C4 |
1.0161 |
-0.6663 |
0.0000 |
|
-1.1353 |
0.4330 |
0.0000 |
| C5 |
2.4918 |
-0.3191 |
0.0000 |
|
-2.5022 |
-0.2224 |
0.0000 |
| H6 |
-2.2454 |
1.8907 |
0.0000 |
|
2.5984 |
-1.3655 |
0.0000 |
| H7 |
-3.4988 |
0.5102 |
0.0000 |
|
3.5269 |
0.2516 |
0.0000 |
| H8 |
-1.6668 |
-1.1750 |
0.0000 |
|
1.3762 |
1.5050 |
0.0000 |
| H9 |
0.2403 |
1.3255 |
0.0000 |
|
0.0493 |
-1.3462 |
0.0000 |
| H10 |
0.7572 |
-1.7329 |
0.0000 |
|
-1.1111 |
1.5303 |
0.0000 |
| H11 |
2.6455 |
0.7709 |
0.0000 |
|
-2.4188 |
-1.3200 |
0.0000 |
| H12 |
3.0005 |
-0.7389 |
0.8863 |
|
-3.0891 |
0.0786 |
0.8863 |
| H13 |
3.0005 |
-0.7389 |
-0.8863 |
|
-3.0891 |
0.0786 |
-0.8863 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3710 |
2.5117 |
3.7681 |
5.0689 |
1.0947 |
1.0936 |
2.1381 |
2.7370 |
4.0951 |
5.0944 |
5.7353 |
5.7353 |
| C2 |
1.3710 |
|
1.4760 |
2.5113 |
3.9291 |
2.1545 |
2.1568 |
1.0965 |
2.1996 |
2.7282 |
4.1698 |
4.5640 |
4.5640 |
| C3 |
2.5117 |
1.4760 |
|
1.3721 |
2.5572 |
2.7776 |
3.5081 |
2.1967 |
1.0964 |
2.1279 |
2.6952 |
3.2829 |
3.2829 |
| C4 |
3.7681 |
2.5113 |
1.3721 |
|
1.5160 |
4.1443 |
4.6657 |
2.7307 |
2.1375 |
1.0976 |
2.1727 |
2.1745 |
2.1745 |
| C5 |
5.0689 |
3.9291 |
2.5572 |
1.5160 |
| 5.2272 |
6.0477 |
4.2458 |
2.7881 |
2.2377 |
1.1007 |
1.1048 |
1.1048 |
| H6 |
1.0947 |
2.1545 |
2.7776 |
4.1443 |
5.2272 |
| 1.8647 |
3.1199 |
2.5492 |
4.7060 |
5.0175 |
5.9346 |
5.9346 |
| H7 |
1.0936 |
2.1568 |
3.5081 |
4.6657 |
6.0477 |
1.8647 |
| 2.4892 |
3.8270 |
4.8110 |
6.1499 |
6.6774 |
6.6774 |
| H8 |
2.1381 |
1.0965 |
2.1967 |
2.7307 |
4.2458 |
3.1199 |
2.4892 |
| 3.1448 |
2.4874 |
4.7311 |
4.7707 |
4.7707 |
| H9 |
2.7370 |
2.1996 |
1.0964 |
2.1375 |
2.7881 |
2.5492 |
3.8270 |
3.1448 |
| 3.1017 |
2.4683 |
3.5588 |
3.5588 |
| H10 |
4.0951 |
2.7282 |
2.1279 |
1.0976 |
2.2377 |
4.7060 |
4.8110 |
2.4874 |
3.1017 |
| 3.1360 |
2.6088 |
2.6088 |
| H11 |
5.0944 |
4.1698 |
2.6952 |
2.1727 |
1.1007 |
5.0175 |
6.1499 |
4.7311 |
2.4683 |
3.1360 |
| 1.7863 |
1.7863 |
| H12 |
5.7353 |
4.5640 |
3.2829 |
2.1745 |
1.1048 |
5.9346 |
6.6774 |
4.7707 |
3.5588 |
2.6088 |
1.7863 |
| 1.7726 |
| H13 |
5.7353 |
4.5640 |
3.2829 |
2.1745 |
1.1048 |
5.9346 |
6.6774 |
4.7707 |
3.5588 |
2.6088 |
1.7863 |
1.7726 |
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Maximum atom distance is 6.6774Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.788 |
|
C2 |
C3 |
C4 |
123.669 |
|
C3 |
C4 |
C5 |
124.539 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
119.704 |
|
C2 |
C1 |
H6 |
121.401 |
|
C2 |
C1 |
H7 |
121.710 |
|
C2 |
C3 |
H9 |
116.773 |
|
C3 |
C2 |
H8 |
116.508 |
|
C3 |
C4 |
H10 |
118.578 |
|
C4 |
C3 |
H9 |
119.558 |
|
C4 |
C5 |
H11 |
111.270 |
|
C4 |
C5 |
H12 |
111.175 |
|
C4 |
C5 |
H13 |
111.175 |
|
C5 |
C4 |
H10 |
116.882 |
|
H6 |
C1 |
H7 |
116.889 |
|
H11 |
C5 |
H12 |
108.175 |
|
H11 |
C5 |
H13 |
108.175 |
|
H12 |
C5 |
H13 |
106.687 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.