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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
mPW1PW91/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.0976 |
-1.5875 |
0.0000 |
|
-1.0249 |
-1.6353 |
0.0000 |
| O2 |
-1.0832 |
-2.8012 |
0.0000 |
|
-2.1457 |
-2.1014 |
0.0000 |
| C3 |
0.0983 |
-0.7459 |
0.0000 |
|
-0.7241 |
-0.2042 |
0.0000 |
| C4 |
0.0000 |
0.5998 |
0.0000 |
|
0.5511 |
0.2369 |
0.0000 |
| C5 |
1.1248 |
1.5119 |
0.0000 |
|
0.9448 |
1.6304 |
0.0000 |
| C6 |
0.9886 |
2.8469 |
0.0000 |
|
2.2251 |
2.0326 |
0.0000 |
| H7 |
-2.0652 |
-1.0310 |
0.0000 |
|
-0.1315 |
-2.3045 |
0.0000 |
| H8 |
1.0638 |
-1.2543 |
0.0000 |
|
-1.5725 |
0.4819 |
0.0000 |
| H9 |
-0.9983 |
1.0489 |
0.0000 |
|
1.3579 |
-0.5029 |
0.0000 |
| H10 |
2.1229 |
1.0691 |
0.0000 |
|
0.1438 |
2.3725 |
0.0000 |
| H11 |
0.0045 |
3.3164 |
0.0000 |
|
3.0451 |
1.3139 |
0.0000 |
| H12 |
1.8533 |
3.5081 |
0.0000 |
|
2.4910 |
3.0881 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2138 |
1.4624 |
2.4473 |
3.8138 |
4.9006 |
1.1162 |
2.1869 |
2.6382 |
4.1748 |
5.0262 |
5.8883 |
| O2 |
1.2138 |
| 2.3707 |
3.5693 |
4.8454 |
6.0161 |
2.0244 |
2.6461 |
3.8510 |
5.0257 |
6.2136 |
6.9591 |
| C3 |
1.4624 |
2.3707 |
|
1.3493 |
2.4801 |
3.7015 |
2.1822 |
1.0911 |
2.1033 |
2.7190 |
4.0634 |
4.6017 |
| C4 |
2.4473 |
3.5693 |
1.3493 |
|
1.4481 |
2.4549 |
2.6314 |
2.1376 |
1.0946 |
2.1741 |
2.7166 |
3.4485 |
| C5 |
3.8138 |
4.8454 |
2.4801 |
1.4481 |
|
1.3420 |
4.0795 |
2.7669 |
2.1729 |
1.0919 |
2.1240 |
2.1249 |
| C6 |
4.9006 |
6.0161 |
3.7015 |
2.4549 |
1.3420 |
| 4.9360 |
4.1019 |
2.6796 |
2.1089 |
1.0903 |
1.0885 |
| H7 |
1.1162 |
2.0244 |
2.1822 |
2.6314 |
4.0795 |
4.9360 |
| 3.1369 |
2.3376 |
4.6851 |
4.8149 |
5.9964 |
| H8 |
2.1869 |
2.6461 |
1.0911 |
2.1376 |
2.7669 |
4.1019 |
3.1369 |
| 3.0914 |
2.5534 |
4.6919 |
4.8274 |
| H9 |
2.6382 |
3.8510 |
2.1033 |
1.0946 |
2.1729 |
2.6796 |
2.3376 |
3.0914 |
| 3.1212 |
2.4794 |
3.7655 |
| H10 |
4.1748 |
5.0257 |
2.7190 |
2.1741 |
1.0919 |
2.1089 |
4.6851 |
2.5534 |
3.1212 |
| 3.0884 |
2.4539 |
| H11 |
5.0262 |
6.2136 |
4.0634 |
2.7166 |
2.1240 |
1.0903 |
4.8149 |
4.6919 |
2.4794 |
3.0884 |
| 1.8586 |
| H12 |
5.8883 |
6.9591 |
4.6017 |
3.4485 |
2.1249 |
1.0885 |
5.9964 |
4.8274 |
3.7655 |
2.4539 |
1.8586 |
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Maximum atom distance is 6.9591Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
120.955 |
|
O2 |
C1 |
C3 |
124.450 |
|
C3 |
C4 |
C5 |
124.860 |
|
C4 |
C5 |
C6 |
123.215 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
117.092 |
|
O2 |
C1 |
H7 |
120.590 |
|
C3 |
C1 |
H7 |
114.960 |
|
C3 |
C4 |
H9 |
118.399 |
|
C4 |
C3 |
H8 |
121.953 |
|
C4 |
C5 |
H10 |
117.036 |
|
C5 |
C4 |
H9 |
116.741 |
|
C5 |
C6 |
H11 |
121.330 |
|
C5 |
C6 |
H12 |
121.579 |
|
C6 |
C5 |
H10 |
119.749 |
|
H11 |
C6 |
H12 |
117.092 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.