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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/SDD
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1611 |
-1.5881 |
0.0000 |
|
-0.9591 |
-1.7176 |
0.0000 |
| O2 |
-1.1580 |
-2.8627 |
0.0000 |
|
-2.1189 |
-2.2464 |
0.0000 |
| C3 |
0.0726 |
-0.7534 |
0.0000 |
|
-0.7151 |
-0.2482 |
0.0000 |
| C4 |
0.0000 |
0.6228 |
0.0000 |
|
0.5660 |
0.2597 |
0.0000 |
| C5 |
1.1787 |
1.5193 |
0.0000 |
|
0.8893 |
1.7049 |
0.0000 |
| C6 |
1.0885 |
2.8895 |
0.0000 |
|
2.1723 |
2.1944 |
0.0000 |
| H7 |
-2.1207 |
-1.0247 |
0.0000 |
|
-0.0469 |
-2.3548 |
0.0000 |
| H8 |
1.0356 |
-1.2774 |
0.0000 |
|
-1.5929 |
0.4085 |
0.0000 |
| H9 |
-0.9910 |
1.1027 |
0.0000 |
|
1.4155 |
-0.4409 |
0.0000 |
| H10 |
2.1675 |
1.0421 |
0.0000 |
|
0.0432 |
2.4046 |
0.0000 |
| H11 |
0.1189 |
3.3990 |
0.0000 |
|
3.0397 |
1.5256 |
0.0000 |
| H12 |
1.9818 |
3.5192 |
0.0000 |
|
2.3721 |
3.2689 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2746 |
1.4895 |
2.4972 |
3.8898 |
5.0110 |
1.1127 |
2.2186 |
2.6961 |
4.2423 |
5.1487 |
5.9969 |
| O2 |
1.2746 |
| 2.4420 |
3.6728 |
4.9661 |
6.1754 |
2.0748 |
2.7065 |
3.9689 |
5.1290 |
6.3905 |
7.1125 |
| C3 |
1.4895 |
2.4420 |
|
1.3781 |
2.5276 |
3.7820 |
2.2100 |
1.0963 |
2.1393 |
2.7591 |
4.1527 |
4.6798 |
| C4 |
2.4972 |
3.6728 |
1.3781 |
|
1.4809 |
2.5146 |
2.6854 |
2.1640 |
1.1011 |
2.2077 |
2.7788 |
3.5096 |
| C5 |
3.8898 |
4.9661 |
2.5276 |
1.4809 |
|
1.3732 |
4.1663 |
2.8003 |
2.2094 |
1.0979 |
2.1579 |
2.1552 |
| C6 |
5.0110 |
6.1754 |
3.7820 |
2.5146 |
1.3732 |
| 5.0617 |
4.1672 |
2.7418 |
2.1394 |
1.0953 |
1.0929 |
| H7 |
1.1127 |
2.0748 |
2.2100 |
2.6854 |
4.1663 |
5.0617 |
| 3.1664 |
2.4087 |
4.7603 |
4.9583 |
6.1219 |
| H8 |
2.2186 |
2.7065 |
1.0963 |
2.1640 |
2.8003 |
4.1672 |
3.1664 |
| 3.1260 |
2.5809 |
4.7653 |
4.8890 |
| H9 |
2.6961 |
3.9689 |
2.1393 |
1.1011 |
2.2094 |
2.7418 |
2.4087 |
3.1260 |
| 3.1591 |
2.5505 |
3.8311 |
| H10 |
4.2423 |
5.1290 |
2.7591 |
2.2077 |
1.0979 |
2.1394 |
4.7603 |
2.5809 |
3.1591 |
| 3.1227 |
2.4841 |
| H11 |
5.1487 |
6.3905 |
4.1527 |
2.7788 |
2.1579 |
1.0953 |
4.9583 |
4.7653 |
2.5505 |
3.1227 |
| 1.8668 |
| H12 |
5.9969 |
7.1125 |
4.6798 |
3.5096 |
2.1552 |
1.0929 |
6.1219 |
4.8890 |
3.8311 |
2.4841 |
1.8668 |
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Maximum atom distance is 7.1125Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
121.060 |
|
O2 |
C1 |
C3 |
123.940 |
|
C3 |
C4 |
C5 |
124.237 |
|
C4 |
C5 |
C6 |
123.491 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
117.373 |
|
O2 |
C1 |
H7 |
120.557 |
|
C3 |
C1 |
H7 |
115.503 |
|
C3 |
C4 |
H9 |
118.858 |
|
C4 |
C3 |
H8 |
121.567 |
|
C4 |
C5 |
H10 |
116.981 |
|
C5 |
C4 |
H9 |
116.905 |
|
C5 |
C6 |
H11 |
121.482 |
|
C5 |
C6 |
H12 |
121.417 |
|
C6 |
C5 |
H10 |
119.528 |
|
H11 |
C6 |
H12 |
117.101 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.