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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
HF/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1175 |
-1.5793 |
0.0000 |
|
-0.9760 |
-1.6704 |
0.0000 |
| O2 |
-1.1030 |
-2.7639 |
0.0000 |
|
-2.0606 |
-2.1470 |
0.0000 |
| C3 |
0.0887 |
-0.7346 |
0.0000 |
|
-0.7056 |
-0.2229 |
0.0000 |
| C4 |
0.0000 |
0.5875 |
0.0000 |
|
0.5349 |
0.2429 |
0.0000 |
| C5 |
1.1414 |
1.5007 |
0.0000 |
|
0.8946 |
1.6597 |
0.0000 |
| C6 |
1.0180 |
2.8148 |
0.0000 |
|
2.1421 |
2.0907 |
0.0000 |
| H7 |
-2.0672 |
-1.0273 |
0.0000 |
|
-0.0807 |
-2.3070 |
0.0000 |
| H8 |
1.0351 |
-1.2472 |
0.0000 |
|
-1.5636 |
0.4269 |
0.0000 |
| H9 |
-0.9769 |
1.0466 |
0.0000 |
|
1.3569 |
-0.4568 |
0.0000 |
| H10 |
2.1199 |
1.0500 |
0.0000 |
|
0.0797 |
2.3643 |
0.0000 |
| H11 |
0.0530 |
3.2922 |
0.0000 |
|
2.9757 |
1.4094 |
0.0000 |
| H12 |
1.8763 |
3.4618 |
0.0000 |
|
2.3764 |
3.1396 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.1847 |
1.4725 |
2.4379 |
3.8195 |
4.8855 |
1.0985 |
2.1781 |
2.6296 |
4.1705 |
5.0101 |
5.8630 |
| O2 |
1.1847 |
| 2.3533 |
3.5282 |
4.8191 |
5.9682 |
1.9863 |
2.6214 |
3.8126 |
4.9932 |
6.1654 |
6.9018 |
| C3 |
1.4725 |
2.3533 |
|
1.3251 |
2.4708 |
3.6690 |
2.1757 |
1.0763 |
2.0757 |
2.7038 |
4.0269 |
4.5612 |
| C4 |
2.4379 |
3.5282 |
1.3251 |
|
1.4618 |
2.4489 |
2.6231 |
2.1066 |
1.0794 |
2.1697 |
2.7052 |
3.4325 |
| C5 |
3.8195 |
4.8191 |
2.4708 |
1.4618 |
|
1.3198 |
4.0848 |
2.7500 |
2.1664 |
1.0773 |
2.0961 |
2.0942 |
| C6 |
4.8855 |
5.9682 |
3.6690 |
2.4489 |
1.3198 |
| 4.9275 |
4.0620 |
2.6657 |
2.0805 |
1.0766 |
1.0748 |
| H7 |
1.0985 |
1.9863 |
2.1757 |
2.6231 |
4.0848 |
4.9275 |
| 3.1101 |
2.3430 |
4.6740 |
4.8118 |
5.9751 |
| H8 |
2.1781 |
2.6214 |
1.0763 |
2.1066 |
2.7500 |
4.0620 |
3.1101 |
| 3.0512 |
2.5404 |
4.6444 |
4.7835 |
| H9 |
2.6296 |
3.8126 |
2.0757 |
1.0794 |
2.1664 |
2.6657 |
2.3430 |
3.0512 |
| 3.0968 |
2.4705 |
3.7381 |
| H10 |
4.1705 |
4.9932 |
2.7038 |
2.1697 |
1.0773 |
2.0805 |
4.6740 |
2.5404 |
3.0968 |
| 3.0494 |
2.4240 |
| H11 |
5.0101 |
6.1654 |
4.0269 |
2.7052 |
2.0961 |
1.0766 |
4.8118 |
4.6444 |
2.4705 |
3.0494 |
| 1.8311 |
| H12 |
5.8630 |
6.9018 |
4.5612 |
3.4325 |
2.0942 |
1.0748 |
5.9751 |
4.7835 |
3.7381 |
2.4240 |
1.8311 |
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Maximum atom distance is 6.9018Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
121.163 |
|
O2 |
C1 |
C3 |
124.301 |
|
C3 |
C4 |
C5 |
124.824 |
|
C4 |
C5 |
C6 |
123.300 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
116.556 |
|
O2 |
C1 |
H7 |
120.867 |
|
C3 |
C1 |
H7 |
114.832 |
|
C3 |
C4 |
H9 |
119.012 |
|
C4 |
C3 |
H8 |
122.281 |
|
C4 |
C5 |
H10 |
116.605 |
|
C5 |
C4 |
H9 |
116.164 |
|
C5 |
C6 |
H11 |
121.686 |
|
C5 |
C6 |
H12 |
121.647 |
|
C6 |
C5 |
H10 |
120.095 |
|
H11 |
C6 |
H12 |
116.666 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.