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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 (1,4-Pentadiene)
1A C2
1910171554
InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2,5H2 INChIKey=QYZLKGVUSQXAMU-UHFFFAOYSA-N
HF/6-31G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.6642 |
|
0.0000 |
0.6642 |
0.0000 |
| C2 |
0.0000 |
1.2506 |
-0.1792 |
|
1.1794 |
-0.1792 |
-0.4162 |
| C3 |
0.0000 |
-1.2506 |
-0.1792 |
|
-1.1794 |
-0.1792 |
0.4162 |
| C4 |
0.9465 |
2.1678 |
-0.1748 |
|
2.3593 |
-0.1748 |
0.1711 |
| C5 |
-0.9465 |
-2.1678 |
-0.1748 |
|
-2.3593 |
-0.1748 |
-0.1711 |
| H6 |
-0.8752 |
-0.0041 |
1.3097 |
|
-0.2952 |
1.3097 |
-0.8239 |
| H7 |
0.8752 |
0.0041 |
1.3097 |
|
0.2952 |
1.3097 |
0.8239 |
| H8 |
-0.8500 |
1.3716 |
-0.8336 |
|
1.0106 |
-0.8336 |
-1.2580 |
| H9 |
0.8500 |
-1.3716 |
-0.8336 |
|
-1.0106 |
-0.8336 |
1.2580 |
| H10 |
0.8893 |
3.0387 |
-0.8039 |
|
3.1615 |
-0.8039 |
-0.1727 |
| H11 |
-0.8893 |
-3.0387 |
-0.8039 |
|
-3.1615 |
-0.8039 |
0.1727 |
| H12 |
1.8138 |
2.0857 |
0.4592 |
|
2.5704 |
0.4592 |
1.0163 |
| H13 |
-1.8138 |
-2.0857 |
0.4592 |
|
-2.5704 |
0.4592 |
-1.0163 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5084 |
1.5084 |
2.5098 |
2.5098 |
1.0875 |
1.0875 |
2.2017 |
2.2017 |
3.4900 |
3.4900 |
2.7716 |
2.7716 |
| C2 |
1.5084 |
| 2.5013 |
1.3180 |
3.5471 |
2.1348 |
2.1299 |
1.0795 |
2.8332 |
2.0925 |
4.4249 |
2.0964 |
3.8508 |
| C3 |
1.5084 |
2.5013 |
| 3.5471 |
1.3180 |
2.1299 |
2.1348 |
2.8332 |
1.0795 |
4.4249 |
2.0925 |
3.8508 |
2.0964 |
| C4 |
2.5098 |
1.3180 |
3.5471 |
| 4.7309 |
3.2000 |
2.6250 |
2.0725 |
3.6016 |
1.0759 |
5.5565 |
1.0775 |
5.1101 |
| C5 |
2.5098 |
3.5471 |
1.3180 |
4.7309 |
| 2.6250 |
3.2000 |
3.6016 |
2.0725 |
5.5565 |
1.0759 |
5.1101 |
1.0775 |
| H6 |
1.0875 |
2.1348 |
2.1299 |
3.2000 |
2.6250 |
| 1.7504 |
2.5470 |
3.0725 |
4.1037 |
3.6982 |
3.5102 |
2.4366 |
| H7 |
1.0875 |
2.1299 |
2.1348 |
2.6250 |
3.2000 |
1.7504 |
| 3.0725 |
2.5470 |
3.6982 |
4.1037 |
2.4366 |
3.5102 |
| H8 |
2.2017 |
1.0795 |
2.8332 |
2.0725 |
3.6016 |
2.5470 |
3.0725 |
| 3.2273 |
2.4094 |
4.4107 |
3.0458 |
3.8149 |
| H9 |
2.2017 |
2.8332 |
1.0795 |
3.6016 |
2.0725 |
3.0725 |
2.5470 |
3.2273 |
| 4.4107 |
2.4094 |
3.8149 |
3.0458 |
| H10 |
3.4900 |
2.0925 |
4.4249 |
1.0759 |
5.5565 |
4.1037 |
3.6982 |
2.4094 |
4.4107 |
| 6.3324 |
1.8326 |
5.9298 |
| H11 |
3.4900 |
4.4249 |
2.0925 |
5.5565 |
1.0759 |
3.6982 |
4.1037 |
4.4107 |
2.4094 |
6.3324 |
| 5.9298 |
1.8326 |
| H12 |
2.7716 |
2.0964 |
3.8508 |
1.0775 |
5.1101 |
3.5102 |
2.4366 |
3.0458 |
3.8149 |
1.8326 |
5.9298 |
| 5.5281 |
| H13 |
2.7716 |
3.8508 |
2.0964 |
5.1101 |
1.0775 |
2.4366 |
3.5102 |
3.8149 |
3.0458 |
5.9298 |
1.8326 |
5.5281 |
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Maximum atom distance is 6.3324Å
between atoms H10 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
125.107 |
|
C1 |
C3 |
C5 |
125.107 |
|
C2 |
C1 |
C3 |
112.012 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
115.587 |
|
C1 |
C3 |
H9 |
115.587 |
|
C2 |
C1 |
H6 |
109.575 |
|
C2 |
C1 |
H7 |
109.192 |
|
C2 |
C4 |
H10 |
121.546 |
|
C2 |
C4 |
H12 |
121.800 |
|
C3 |
C1 |
H6 |
109.192 |
|
C3 |
C1 |
H7 |
109.575 |
|
C3 |
C5 |
H11 |
121.546 |
|
C3 |
C5 |
H13 |
121.800 |
|
C4 |
C2 |
H8 |
119.304 |
|
C5 |
C3 |
H9 |
119.304 |
|
H6 |
C1 |
H7 |
107.175 |
|
H10 |
C4 |
H12 |
116.654 |
|
H11 |
C5 |
H13 |
116.654 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.