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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
B3LYP/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1253 |
-1.6014 |
0.0000 |
|
-1.0188 |
-1.6711 |
0.0000 |
| O2 |
-1.1153 |
-2.8640 |
0.0000 |
|
-2.1804 |
-2.1661 |
0.0000 |
| C3 |
0.0951 |
-0.7599 |
0.0000 |
|
-0.7347 |
-0.2162 |
0.0000 |
| C4 |
0.0000 |
0.6181 |
0.0000 |
|
0.5667 |
0.2468 |
0.0000 |
| C5 |
1.1549 |
1.5322 |
0.0000 |
|
0.9436 |
1.6706 |
0.0000 |
| C6 |
1.0205 |
2.9002 |
0.0000 |
|
2.2515 |
2.0936 |
0.0000 |
| H7 |
-2.0940 |
-1.0484 |
0.0000 |
|
-0.1251 |
-2.3385 |
0.0000 |
| H8 |
1.0613 |
-1.2738 |
0.0000 |
|
-1.5916 |
0.4644 |
0.0000 |
| H9 |
-0.9954 |
1.0819 |
0.0000 |
|
1.3894 |
-0.4806 |
0.0000 |
| H10 |
2.1521 |
1.0782 |
0.0000 |
|
0.1292 |
2.4037 |
0.0000 |
| H11 |
0.0349 |
3.3780 |
0.0000 |
|
3.0831 |
1.3808 |
0.0000 |
| H12 |
1.8923 |
3.5609 |
0.0000 |
|
2.5091 |
3.1567 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2627 |
1.4824 |
2.4884 |
3.8754 |
4.9868 |
1.1154 |
2.2110 |
2.6864 |
4.2334 |
5.1127 |
5.9796 |
| O2 |
1.2627 |
| 2.4274 |
3.6563 |
4.9477 |
6.1471 |
2.0626 |
2.6956 |
3.9477 |
5.1203 |
6.3471 |
7.0940 |
| C3 |
1.4824 |
2.4274 |
|
1.3813 |
2.5252 |
3.7753 |
2.2080 |
1.0944 |
2.1404 |
2.7587 |
4.1384 |
4.6797 |
| C4 |
2.4884 |
3.6563 |
1.3813 |
|
1.4729 |
2.4999 |
2.6762 |
2.1693 |
1.0982 |
2.2008 |
2.7601 |
3.4987 |
| C5 |
3.8754 |
4.9477 |
2.5252 |
1.4729 |
|
1.3746 |
4.1491 |
2.8075 |
2.1970 |
1.0957 |
2.1591 |
2.1586 |
| C6 |
4.9868 |
6.1471 |
3.7753 |
2.4999 |
1.3746 |
| 5.0291 |
4.1742 |
2.7148 |
2.1448 |
1.0953 |
1.0939 |
| H7 |
1.1154 |
2.0626 |
2.2080 |
2.6762 |
4.1491 |
5.0291 |
| 3.1634 |
2.3969 |
4.7489 |
4.9117 |
6.0940 |
| H8 |
2.2110 |
2.6956 |
1.0944 |
2.1693 |
2.8075 |
4.1742 |
3.1634 |
| 3.1272 |
2.5927 |
4.7637 |
4.9056 |
| H9 |
2.6864 |
3.9477 |
2.1404 |
1.0982 |
2.1970 |
2.7148 |
2.3969 |
3.1272 |
| 3.1476 |
2.5167 |
3.8059 |
| H10 |
4.2334 |
5.1203 |
2.7587 |
2.2008 |
1.0957 |
2.1448 |
4.7489 |
2.5927 |
3.1476 |
| 3.1260 |
2.4962 |
| H11 |
5.1127 |
6.3471 |
4.1384 |
2.7601 |
2.1591 |
1.0953 |
4.9117 |
4.7637 |
2.5167 |
3.1260 |
| 1.8664 |
| H12 |
5.9796 |
7.0940 |
4.6797 |
3.4987 |
2.1586 |
1.0939 |
6.0940 |
4.9056 |
3.8059 |
2.4962 |
1.8664 |
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Maximum atom distance is 7.0940Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
120.637 |
|
O2 |
C1 |
C3 |
124.129 |
|
C3 |
C4 |
C5 |
124.412 |
|
C4 |
C5 |
C6 |
122.747 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
117.409 |
|
O2 |
C1 |
H7 |
120.175 |
|
C3 |
C1 |
H7 |
115.697 |
|
C3 |
C4 |
H9 |
118.930 |
|
C4 |
C3 |
H8 |
121.954 |
|
C4 |
C5 |
H10 |
117.165 |
|
C5 |
C4 |
H9 |
116.658 |
|
C5 |
C6 |
H11 |
121.476 |
|
C5 |
C6 |
H12 |
121.543 |
|
C6 |
C5 |
H10 |
120.088 |
|
H11 |
C6 |
H12 |
116.981 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.