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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**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1041 |
-1.5827 |
0.0000 |
|
-1.0085 |
-1.6453 |
0.0000 |
| O2 |
-1.0885 |
-2.8106 |
0.0000 |
|
-2.1400 |
-2.1226 |
0.0000 |
| C3 |
0.0977 |
-0.7444 |
0.0000 |
|
-0.7213 |
-0.2084 |
0.0000 |
| C4 |
0.0000 |
0.6030 |
0.0000 |
|
0.5526 |
0.2414 |
0.0000 |
| C5 |
1.1312 |
1.5112 |
0.0000 |
|
0.9321 |
1.6415 |
0.0000 |
| C6 |
0.9941 |
2.8491 |
0.0000 |
|
2.2130 |
2.0514 |
0.0000 |
| H7 |
-2.0606 |
-1.0246 |
0.0000 |
|
-0.1142 |
-2.2985 |
0.0000 |
| H8 |
1.0569 |
-1.2484 |
0.0000 |
|
-1.5671 |
0.4689 |
0.0000 |
| H9 |
-0.9907 |
1.0524 |
0.0000 |
|
1.3610 |
-0.4866 |
0.0000 |
| H10 |
2.1221 |
1.0703 |
0.0000 |
|
0.1314 |
2.3731 |
0.0000 |
| H11 |
0.0158 |
3.3117 |
0.0000 |
|
3.0286 |
1.3401 |
0.0000 |
| H12 |
1.8512 |
3.5065 |
0.0000 |
|
2.4723 |
3.1000 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2280 |
1.4653 |
2.4488 |
3.8170 |
4.9035 |
1.1075 |
2.1867 |
2.6376 |
4.1769 |
5.0210 |
5.8851 |
| O2 |
1.2280 |
| 2.3825 |
3.5830 |
4.8586 |
6.0308 |
2.0334 |
2.6540 |
3.8643 |
5.0368 |
6.2212 |
6.9677 |
| C3 |
1.4653 |
2.3825 |
|
1.3509 |
2.4811 |
3.7036 |
2.1764 |
1.0836 |
2.1008 |
2.7187 |
4.0570 |
4.5983 |
| C4 |
2.4488 |
3.5830 |
1.3509 |
|
1.4507 |
2.4563 |
2.6259 |
2.1319 |
1.0879 |
2.1729 |
2.7088 |
3.4434 |
| C5 |
3.8170 |
4.8586 |
2.4811 |
1.4507 |
|
1.3449 |
4.0766 |
2.7606 |
2.1709 |
1.0845 |
2.1180 |
2.1212 |
| C6 |
4.9035 |
6.0308 |
3.7036 |
2.4563 |
1.3449 |
| 4.9333 |
4.0980 |
2.6772 |
2.1063 |
1.0822 |
1.0801 |
| H7 |
1.1075 |
2.0334 |
2.1764 |
2.6259 |
4.0766 |
4.9333 |
| 3.1256 |
2.3365 |
4.6780 |
4.8079 |
5.9861 |
| H8 |
2.1867 |
2.6540 |
1.0836 |
2.1319 |
2.7606 |
4.0980 |
3.1256 |
| 3.0801 |
2.5516 |
4.6775 |
4.8208 |
| H9 |
2.6376 |
3.8643 |
2.1008 |
1.0879 |
2.1709 |
2.6772 |
2.3365 |
3.0801 |
| 3.1128 |
2.4733 |
3.7548 |
| H10 |
4.1769 |
5.0368 |
2.7187 |
2.1729 |
1.0845 |
2.1063 |
4.6780 |
2.5516 |
3.1128 |
| 3.0758 |
2.4512 |
| H11 |
5.0210 |
6.2212 |
4.0570 |
2.7088 |
2.1180 |
1.0822 |
4.8079 |
4.6775 |
2.4733 |
3.0758 |
| 1.8457 |
| H12 |
5.8851 |
6.9677 |
4.5983 |
3.4434 |
2.1212 |
1.0801 |
5.9861 |
4.8208 |
3.7548 |
2.4512 |
1.8457 |
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Maximum atom distance is 6.9677Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
120.753 |
|
O2 |
C1 |
C3 |
124.174 |
|
C3 |
C4 |
C5 |
124.613 |
|
C4 |
C5 |
C6 |
122.908 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
117.382 |
|
O2 |
C1 |
H7 |
120.987 |
|
C3 |
C1 |
H7 |
114.839 |
|
C3 |
C4 |
H9 |
118.549 |
|
C4 |
C3 |
H8 |
121.865 |
|
C4 |
C5 |
H10 |
117.250 |
|
C5 |
C4 |
H9 |
116.839 |
|
C5 |
C6 |
H11 |
121.158 |
|
C5 |
C6 |
H12 |
121.636 |
|
C6 |
C5 |
H10 |
119.842 |
|
H11 |
C6 |
H12 |
117.205 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.