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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
MP2/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.0896 |
-1.5891 |
0.0000 |
|
-1.0269 |
-1.6303 |
0.0000 |
| O2 |
-1.0759 |
-2.8062 |
0.0000 |
|
-2.1497 |
-2.1003 |
0.0000 |
| C3 |
0.1087 |
-0.7453 |
0.0000 |
|
-0.7273 |
-0.1956 |
0.0000 |
| C4 |
0.0000 |
0.5982 |
0.0000 |
|
0.5492 |
0.2372 |
0.0000 |
| C5 |
1.1201 |
1.5163 |
0.0000 |
|
0.9479 |
1.6294 |
0.0000 |
| C6 |
0.9700 |
2.8500 |
0.0000 |
|
2.2318 |
2.0205 |
0.0000 |
| H7 |
-2.0461 |
-1.0255 |
0.0000 |
|
-0.1302 |
-2.2850 |
0.0000 |
| H8 |
1.0721 |
-1.2446 |
0.0000 |
|
-1.5676 |
0.4908 |
0.0000 |
| H9 |
-0.9963 |
1.0385 |
0.0000 |
|
1.3484 |
-0.5030 |
0.0000 |
| H10 |
2.1156 |
1.0824 |
0.0000 |
|
0.1550 |
2.3713 |
0.0000 |
| H11 |
-0.0154 |
3.3013 |
0.0000 |
|
3.0369 |
1.2948 |
0.0000 |
| H12 |
1.8214 |
3.5175 |
0.0000 |
|
2.5071 |
3.0667 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2172 |
1.4656 |
2.4437 |
3.8113 |
4.8936 |
1.1103 |
2.1890 |
2.6293 |
4.1725 |
5.0071 |
5.8780 |
| O2 |
1.2172 |
| 2.3772 |
3.5704 |
4.8483 |
6.0149 |
2.0280 |
2.6557 |
3.8456 |
5.0306 |
6.1990 |
6.9558 |
| C3 |
1.4656 |
2.3772 |
|
1.3478 |
2.4774 |
3.6970 |
2.1730 |
1.0851 |
2.0983 |
2.7144 |
4.0485 |
4.5939 |
| C4 |
2.4437 |
3.5704 |
1.3478 |
|
1.4483 |
2.4518 |
2.6121 |
2.1319 |
1.0893 |
2.1703 |
2.7032 |
3.4409 |
| C5 |
3.8113 |
4.8483 |
2.4774 |
1.4483 |
|
1.3421 |
4.0602 |
2.7613 |
2.1697 |
1.0859 |
2.1156 |
2.1205 |
| C6 |
4.8936 |
6.0149 |
3.6970 |
2.4518 |
1.3421 |
| 4.9108 |
4.0958 |
2.6736 |
2.1063 |
1.0838 |
1.0819 |
| H7 |
1.1103 |
2.0280 |
2.1730 |
2.6121 |
4.0602 |
4.9108 |
| 3.1259 |
2.3156 |
4.6651 |
4.7797 |
5.9663 |
| H8 |
2.1890 |
2.6557 |
1.0851 |
2.1319 |
2.7613 |
4.0958 |
3.1259 |
| 3.0807 |
2.5502 |
4.6742 |
4.8206 |
| H9 |
2.6293 |
3.8456 |
2.0983 |
1.0893 |
2.1697 |
2.6736 |
2.3156 |
3.0807 |
| 3.1122 |
2.4663 |
3.7530 |
| H10 |
4.1725 |
5.0306 |
2.7144 |
2.1703 |
1.0859 |
2.1063 |
4.6651 |
2.5502 |
3.1122 |
| 3.0764 |
2.4528 |
| H11 |
5.0071 |
6.1990 |
4.0485 |
2.7032 |
2.1156 |
1.0838 |
4.7797 |
4.6742 |
2.4663 |
3.0764 |
| 1.8495 |
| H12 |
5.8780 |
6.9558 |
4.5939 |
3.4409 |
2.1205 |
1.0819 |
5.9663 |
4.8206 |
3.7530 |
2.4528 |
1.8495 |
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Maximum atom distance is 6.9558Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
120.528 |
|
O2 |
C1 |
C3 |
124.511 |
|
C3 |
C4 |
C5 |
124.713 |
|
C4 |
C5 |
C6 |
122.922 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
117.449 |
|
O2 |
C1 |
H7 |
121.154 |
|
C3 |
C1 |
H7 |
114.335 |
|
C3 |
C4 |
H9 |
118.470 |
|
C4 |
C3 |
H8 |
122.024 |
|
C4 |
C5 |
H10 |
117.110 |
|
C5 |
C4 |
H9 |
116.817 |
|
C5 |
C6 |
H11 |
121.029 |
|
C5 |
C6 |
H12 |
121.677 |
|
C6 |
C5 |
H10 |
119.967 |
|
H11 |
C6 |
H12 |
117.294 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.