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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
B3PW91/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.0950 |
-1.5916 |
0.0000 |
|
-1.0071 |
-1.6486 |
0.0000 |
| O2 |
-1.0783 |
-2.8075 |
0.0000 |
|
-2.1242 |
-2.1290 |
0.0000 |
| C3 |
0.0991 |
-0.7454 |
0.0000 |
|
-0.7210 |
-0.2133 |
0.0000 |
| C4 |
0.0000 |
0.6005 |
0.0000 |
|
0.5484 |
0.2448 |
0.0000 |
| C5 |
1.1212 |
1.5163 |
0.0000 |
|
0.9276 |
1.6418 |
0.0000 |
| C6 |
0.9839 |
2.8510 |
0.0000 |
|
2.2024 |
2.0605 |
0.0000 |
| H7 |
-2.0598 |
-1.0328 |
0.0000 |
|
-0.1036 |
-2.3019 |
0.0000 |
| H8 |
1.0628 |
-1.2512 |
0.0000 |
|
-1.5758 |
0.4606 |
0.0000 |
| H9 |
-0.9962 |
1.0485 |
0.0000 |
|
1.3635 |
-0.4824 |
0.0000 |
| H10 |
2.1175 |
1.0754 |
0.0000 |
|
0.1189 |
2.3719 |
0.0000 |
| H11 |
0.0029 |
3.3215 |
0.0000 |
|
3.0319 |
1.3564 |
0.0000 |
| H12 |
1.8439 |
3.5141 |
0.0000 |
|
2.4574 |
3.1160 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2160 |
1.4635 |
2.4504 |
3.8171 |
4.9049 |
1.1149 |
2.1845 |
2.6419 |
4.1753 |
5.0342 |
5.8911 |
| O2 |
1.2160 |
| 2.3746 |
3.5745 |
4.8510 |
6.0225 |
2.0280 |
2.6470 |
3.8568 |
5.0289 |
6.2236 |
6.9643 |
| C3 |
1.4635 |
2.3746 |
|
1.3495 |
2.4818 |
3.7036 |
2.1779 |
1.0884 |
2.1018 |
2.7183 |
4.0680 |
4.6029 |
| C4 |
2.4504 |
3.5745 |
1.3495 |
|
1.4476 |
2.4561 |
2.6288 |
2.1351 |
1.0923 |
2.1701 |
2.7209 |
3.4480 |
| C5 |
3.8171 |
4.8510 |
2.4818 |
1.4476 |
|
1.3418 |
4.0763 |
2.7681 |
2.1684 |
1.0895 |
2.1235 |
2.1245 |
| C6 |
4.9049 |
6.0225 |
3.7036 |
2.4561 |
1.3418 |
| 4.9343 |
4.1030 |
2.6776 |
2.1066 |
1.0880 |
1.0860 |
| H7 |
1.1149 |
2.0280 |
2.1779 |
2.6288 |
4.0763 |
4.9343 |
| 3.1302 |
2.3373 |
4.6791 |
4.8181 |
5.9927 |
| H8 |
2.1845 |
2.6470 |
1.0884 |
2.1351 |
2.7681 |
4.1030 |
3.1302 |
| 3.0868 |
2.5545 |
4.6939 |
4.8289 |
| H9 |
2.6419 |
3.8568 |
2.1018 |
1.0923 |
2.1684 |
2.6776 |
2.3373 |
3.0868 |
| 3.1138 |
2.4829 |
3.7610 |
| H10 |
4.1753 |
5.0289 |
2.7183 |
2.1701 |
1.0895 |
2.1066 |
4.6791 |
2.5545 |
3.1138 |
| 3.0849 |
2.4540 |
| H11 |
5.0342 |
6.2236 |
4.0680 |
2.7209 |
2.1235 |
1.0880 |
4.8181 |
4.6939 |
2.4829 |
3.0849 |
| 1.8510 |
| H12 |
5.8911 |
6.9643 |
4.6029 |
3.4480 |
2.1245 |
1.0860 |
5.9927 |
4.8289 |
3.7610 |
2.4540 |
1.8510 |
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Maximum atom distance is 6.9643Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
121.114 |
|
O2 |
C1 |
C3 |
124.540 |
|
C3 |
C4 |
C5 |
125.029 |
|
C4 |
C5 |
C6 |
123.367 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
116.979 |
|
O2 |
C1 |
H7 |
120.865 |
|
C3 |
C1 |
H7 |
114.595 |
|
C3 |
C4 |
H9 |
118.422 |
|
C4 |
C3 |
H8 |
121.907 |
|
C4 |
C5 |
H10 |
116.890 |
|
C5 |
C4 |
H9 |
116.549 |
|
C5 |
C6 |
H11 |
121.497 |
|
C5 |
C6 |
H12 |
121.761 |
|
C6 |
C5 |
H10 |
119.743 |
|
H11 |
C6 |
H12 |
116.742 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.