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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
B2PLYP/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.0876 |
-1.5943 |
0.0000 |
|
-1.0297 |
-1.6323 |
0.0000 |
| O2 |
-1.0706 |
-2.8076 |
0.0000 |
|
-2.1496 |
-2.0996 |
0.0000 |
| C3 |
0.1056 |
-0.7443 |
0.0000 |
|
-0.7248 |
-0.1993 |
0.0000 |
| C4 |
0.0000 |
0.5978 |
0.0000 |
|
0.5484 |
0.2379 |
0.0000 |
| C5 |
1.1161 |
1.5203 |
0.0000 |
|
0.9505 |
1.6289 |
0.0000 |
| C6 |
0.9694 |
2.8516 |
0.0000 |
|
2.2302 |
2.0243 |
0.0000 |
| H7 |
-2.0471 |
-1.0325 |
0.0000 |
|
-0.1325 |
-2.2889 |
0.0000 |
| H8 |
1.0682 |
-1.2452 |
0.0000 |
|
-1.5674 |
0.4843 |
0.0000 |
| H9 |
-0.9957 |
1.0389 |
0.0000 |
|
1.3493 |
-0.4999 |
0.0000 |
| H10 |
2.1110 |
1.0849 |
0.0000 |
|
0.1552 |
2.3684 |
0.0000 |
| H11 |
-0.0133 |
3.3093 |
0.0000 |
|
3.0412 |
1.3048 |
0.0000 |
| H12 |
1.8211 |
3.5191 |
0.0000 |
|
2.5036 |
3.0712 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2135 |
1.4650 |
2.4470 |
3.8153 |
4.8987 |
1.1118 |
2.1839 |
2.6348 |
4.1724 |
5.0199 |
5.8827 |
| O2 |
1.2135 |
| 2.3751 |
3.5698 |
4.8490 |
6.0157 |
2.0260 |
2.6487 |
3.8473 |
5.0274 |
6.2076 |
6.9562 |
| C3 |
1.4650 |
2.3751 |
|
1.3462 |
2.4797 |
3.6982 |
2.1719 |
1.0851 |
2.0958 |
2.7143 |
4.0553 |
4.5955 |
| C4 |
2.4470 |
3.5698 |
1.3462 |
|
1.4479 |
2.4535 |
2.6169 |
2.1301 |
1.0890 |
2.1664 |
2.7115 |
3.4424 |
| C5 |
3.8153 |
4.8490 |
2.4797 |
1.4479 |
|
1.3394 |
4.0647 |
2.7658 |
2.1659 |
1.0860 |
2.1157 |
2.1195 |
| C6 |
4.8987 |
6.0157 |
3.6982 |
2.4535 |
1.3394 |
| 4.9179 |
4.0980 |
2.6735 |
2.1034 |
1.0841 |
1.0820 |
| H7 |
1.1118 |
2.0260 |
2.1719 |
2.6169 |
4.0647 |
4.9179 |
| 3.1225 |
2.3230 |
4.6661 |
4.7945 |
5.9732 |
| H8 |
2.1839 |
2.6487 |
1.0851 |
2.1301 |
2.7658 |
4.0980 |
3.1225 |
| 3.0784 |
2.5528 |
4.6811 |
4.8234 |
| H9 |
2.6348 |
3.8473 |
2.0958 |
1.0890 |
2.1659 |
2.6735 |
2.3230 |
3.0784 |
| 3.1070 |
2.4738 |
3.7530 |
| H10 |
4.1724 |
5.0274 |
2.7143 |
2.1664 |
1.0860 |
2.1034 |
4.6661 |
2.5528 |
3.1070 |
| 3.0758 |
2.4513 |
| H11 |
5.0199 |
6.2076 |
4.0553 |
2.7115 |
2.1157 |
1.0841 |
4.7945 |
4.6811 |
2.4738 |
3.0758 |
| 1.8464 |
| H12 |
5.8827 |
6.9562 |
4.5955 |
3.4424 |
2.1195 |
1.0820 |
5.9732 |
4.8234 |
3.7530 |
2.4513 |
1.8464 |
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Maximum atom distance is 6.9562Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
120.963 |
|
O2 |
C1 |
C3 |
124.661 |
|
C3 |
C4 |
C5 |
125.075 |
|
C4 |
C5 |
C6 |
123.291 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
117.044 |
|
O2 |
C1 |
H7 |
121.151 |
|
C3 |
C1 |
H7 |
114.188 |
|
C3 |
C4 |
H9 |
118.395 |
|
C4 |
C3 |
H8 |
121.993 |
|
C4 |
C5 |
H10 |
116.793 |
|
C5 |
C4 |
H9 |
116.530 |
|
C5 |
C6 |
H11 |
121.257 |
|
C5 |
C6 |
H12 |
121.802 |
|
C6 |
C5 |
H10 |
119.916 |
|
H11 |
C6 |
H12 |
116.941 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.