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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=FULLultrafine/cc-pVDZ
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
-1.1045 |
-1.5945 |
0.0000 |
| O2 |
-1.0892 |
-2.8127 |
0.0000 |
| C3 |
0.0969 |
-0.7476 |
0.0000 |
| C4 |
0.0000 |
0.6029 |
0.0000 |
| C5 |
1.1302 |
1.5170 |
0.0000 |
| C6 |
0.9964 |
2.8579 |
0.0000 |
| H7 |
-2.0697 |
-1.0247 |
0.0000 |
| H8 |
1.0642 |
-1.2583 |
0.0000 |
| H9 |
-0.9998 |
1.0549 |
0.0000 |
| H10 |
2.1294 |
1.0705 |
0.0000 |
| H11 |
0.0093 |
3.3275 |
0.0000 |
| H12 |
1.8654 |
3.5175 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2183 |
1.4699 |
2.4593 |
3.8308 |
4.9232 |
1.1209 |
2.1946 |
2.6515 |
4.1904 |
5.0465 |
5.9121 |
| O2 |
1.2183 |
| 2.3815 |
3.5850 |
4.8654 |
6.0420 |
2.0392 |
2.6558 |
3.8687 |
5.0436 |
6.2377 |
6.9858 |
| C3 |
1.4699 |
2.3815 |
|
1.3540 |
2.4892 |
3.7160 |
2.1843 |
1.0938 |
2.1100 |
2.7269 |
4.0761 |
4.6172 |
| C4 |
2.4593 |
3.5850 |
1.3540 |
|
1.4536 |
2.4654 |
2.6330 |
2.1439 |
1.0973 |
2.1801 |
2.7247 |
3.4605 |
| C5 |
3.8308 |
4.8654 |
2.4892 |
1.4536 |
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1.3475 |
4.0866 |
2.7761 |
2.1796 |
1.0944 |
2.1294 |
2.1313 |
| C6 |
4.9232 |
6.0420 |
3.7160 |
2.4654 |
1.3475 |
| 4.9473 |
4.1168 |
2.6899 |
2.1163 |
1.0931 |
1.0909 |
| H7 |
1.1209 |
2.0392 |
2.1843 |
2.6330 |
4.0866 |
4.9473 |
| 3.1426 |
2.3387 |
4.6928 |
4.8234 |
6.0097 |
| H8 |
2.1946 |
2.6558 |
1.0938 |
2.1439 |
2.7761 |
4.1168 |
3.1426 |
| 3.1002 |
2.5608 |
4.7056 |
4.8426 |
| H9 |
2.6515 |
3.8687 |
2.1100 |
1.0973 |
2.1796 |
2.6899 |
2.3387 |
3.1002 |
| 3.1292 |
2.4866 |
3.7780 |
| H10 |
4.1904 |
5.0436 |
2.7269 |
2.1801 |
1.0944 |
2.1163 |
4.6928 |
2.5608 |
3.1292 |
| 3.0966 |
2.4613 |
| H11 |
5.0465 |
6.2377 |
4.0761 |
2.7247 |
2.1294 |
1.0931 |
4.8234 |
4.7056 |
2.4866 |
3.0966 |
| 1.8657 |
| H12 |
5.9121 |
6.9858 |
4.6172 |
3.4605 |
2.1313 |
1.0909 |
6.0097 |
4.8426 |
3.7780 |
2.4613 |
1.8657 |
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Maximum atom distance is 6.9858Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
121.074 |
|
O2 |
C1 |
C3 |
124.462 |
|
C3 |
C4 |
C5 |
124.862 |
|
C4 |
C5 |
C6 |
123.270 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
116.987 |
|
O2 |
C1 |
H7 |
121.271 |
|
C3 |
C1 |
H7 |
114.268 |
|
C3 |
C4 |
H9 |
118.437 |
|
C4 |
C3 |
H8 |
121.938 |
|
C4 |
C5 |
H10 |
116.950 |
|
C5 |
C4 |
H9 |
116.702 |
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C5 |
C6 |
H11 |
121.142 |
|
C5 |
C6 |
H12 |
121.506 |
|
C6 |
C5 |
H10 |
119.780 |
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H11 |
C6 |
H12 |
117.352 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.