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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 C5H6O (Pentadienal)
1A' CS
1910171554
InChI=1S/C5H6O/c1-2-3-4-5-6/h2-5H,1H2/b4-3+ INChIKey=PPXGQLMPUIVFRE-ONEGZZNKSA-N
CCD/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1283 |
-1.5793 |
0.0000 |
|
-0.9717 |
-1.6802 |
0.0000 |
| O2 |
-1.1123 |
-2.7955 |
0.0000 |
|
-2.0857 |
-2.1684 |
0.0000 |
| C3 |
0.0845 |
-0.7406 |
0.0000 |
|
-0.7092 |
-0.2292 |
0.0000 |
| C4 |
0.0000 |
0.6010 |
0.0000 |
|
0.5473 |
0.2484 |
0.0000 |
| C5 |
1.1496 |
1.5026 |
0.0000 |
|
0.8931 |
1.6679 |
0.0000 |
| C6 |
1.0330 |
2.8380 |
0.0000 |
|
2.1572 |
2.1137 |
0.0000 |
| H7 |
-2.0838 |
-1.0241 |
0.0000 |
|
-0.0712 |
-2.3207 |
0.0000 |
| H8 |
1.0366 |
-1.2571 |
0.0000 |
|
-1.5731 |
0.4243 |
0.0000 |
| H9 |
-0.9824 |
1.0663 |
0.0000 |
|
1.3770 |
-0.4538 |
0.0000 |
| H10 |
2.1323 |
1.0442 |
0.0000 |
|
0.0694 |
2.3732 |
0.0000 |
| H11 |
0.0640 |
3.3206 |
0.0000 |
|
2.9972 |
1.4309 |
0.0000 |
| H12 |
1.8994 |
3.4834 |
0.0000 |
|
2.3867 |
3.1694 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2164 |
1.4745 |
2.4549 |
3.8323 |
4.9177 |
1.1050 |
2.1887 |
2.6496 |
4.1849 |
5.0429 |
5.8989 |
| O2 |
1.2164 |
| 2.3781 |
3.5741 |
4.8570 |
6.0282 |
2.0203 |
2.6429 |
3.8640 |
5.0270 |
6.2283 |
6.9639 |
| C3 |
1.4745 |
2.3781 |
|
1.3442 |
2.4832 |
3.7022 |
2.1867 |
1.0832 |
2.0983 |
2.7164 |
4.0612 |
4.5973 |
| C4 |
2.4549 |
3.5741 |
1.3442 |
|
1.4610 |
2.4640 |
2.6426 |
2.1277 |
1.0870 |
2.1778 |
2.7204 |
3.4519 |
| C5 |
3.8323 |
4.8570 |
2.4832 |
1.4610 |
|
1.3405 |
4.1035 |
2.7620 |
2.1762 |
1.0844 |
2.1175 |
2.1179 |
| C6 |
4.9177 |
6.0282 |
3.7022 |
2.4640 |
1.3405 |
| 4.9629 |
4.0951 |
2.6834 |
2.1039 |
1.0825 |
1.0804 |
| H7 |
1.1050 |
2.0203 |
2.1867 |
2.6426 |
4.1035 |
4.9629 |
| 3.1290 |
2.3628 |
4.6960 |
4.8466 |
6.0152 |
| H8 |
2.1887 |
2.6429 |
1.0832 |
2.1277 |
2.7620 |
4.0951 |
3.1290 |
| 3.0781 |
2.5488 |
4.6799 |
4.8183 |
| H9 |
2.6496 |
3.8640 |
2.0983 |
1.0870 |
2.1762 |
2.6834 |
2.3628 |
3.0781 |
| 3.1148 |
2.4853 |
3.7613 |
| H10 |
4.1849 |
5.0270 |
2.7164 |
2.1778 |
1.0844 |
2.1039 |
4.6960 |
2.5488 |
3.1148 |
| 3.0757 |
2.4503 |
| H11 |
5.0429 |
6.2283 |
4.0612 |
2.7204 |
2.1175 |
1.0825 |
4.8466 |
4.6799 |
2.4853 |
3.0757 |
| 1.8426 |
| H12 |
5.8989 |
6.9639 |
4.5973 |
3.4519 |
2.1179 |
1.0804 |
6.0152 |
4.8183 |
3.7613 |
2.4503 |
1.8426 |
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Maximum atom distance is 6.9639Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
121.064 |
|
O2 |
C1 |
C3 |
123.915 |
|
C3 |
C4 |
C5 |
124.503 |
|
C4 |
C5 |
C6 |
123.116 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
116.854 |
|
O2 |
C1 |
H7 |
120.910 |
|
C3 |
C1 |
H7 |
115.175 |
|
C3 |
C4 |
H9 |
118.947 |
|
C4 |
C3 |
H8 |
122.082 |
|
C4 |
C5 |
H10 |
116.884 |
|
C5 |
C4 |
H9 |
116.550 |
|
C5 |
C6 |
H11 |
121.467 |
|
C5 |
C6 |
H12 |
121.687 |
|
C6 |
C5 |
H10 |
120.001 |
|
H11 |
C6 |
H12 |
116.846 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.