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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 |
-1.0943 |
-1.5911 |
0.0000 |
|
-1.0312 |
-1.6327 |
0.0000 |
| O2 |
-1.0773 |
-2.8071 |
0.0000 |
|
-2.1555 |
-2.0962 |
0.0000 |
| C3 |
0.1000 |
-0.7454 |
0.0000 |
|
-0.7245 |
-0.2018 |
0.0000 |
| C4 |
0.0000 |
0.6000 |
0.0000 |
|
0.5515 |
0.2364 |
0.0000 |
| C5 |
1.1203 |
1.5164 |
0.0000 |
|
0.9523 |
1.6272 |
0.0000 |
| C6 |
0.9823 |
2.8505 |
0.0000 |
|
2.2329 |
2.0260 |
0.0000 |
| H7 |
-2.0581 |
-1.0305 |
0.0000 |
|
-0.1361 |
-2.2976 |
0.0000 |
| H8 |
1.0637 |
-1.2502 |
0.0000 |
|
-1.5682 |
0.4850 |
0.0000 |
| H9 |
-0.9965 |
1.0463 |
0.0000 |
|
1.3543 |
-0.5036 |
0.0000 |
| H10 |
2.1165 |
1.0765 |
0.0000 |
|
0.1555 |
2.3695 |
0.0000 |
| H11 |
0.0010 |
3.3188 |
0.0000 |
|
3.0499 |
1.3087 |
0.0000 |
| H12 |
1.8418 |
3.5130 |
0.0000 |
|
2.5031 |
3.0770 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2160 |
1.4635 |
2.4492 |
3.8159 |
4.9031 |
1.1150 |
2.1848 |
2.6392 |
4.1744 |
5.0306 |
5.8884 |
| O2 |
1.2160 |
| 2.3741 |
3.5733 |
4.8499 |
6.0208 |
2.0294 |
2.6472 |
3.8542 |
5.0282 |
6.2200 |
6.9616 |
| C3 |
1.4635 |
2.3741 |
|
1.3491 |
2.4813 |
3.7026 |
2.1769 |
1.0879 |
2.1006 |
2.7176 |
4.0654 |
4.6009 |
| C4 |
2.4492 |
3.5733 |
1.3491 |
|
1.4474 |
2.4555 |
2.6257 |
2.1342 |
1.0919 |
2.1695 |
2.7188 |
3.4464 |
| C5 |
3.8159 |
4.8499 |
2.4813 |
1.4474 |
|
1.3413 |
4.0729 |
2.7672 |
2.1684 |
1.0890 |
2.1216 |
2.1230 |
| C6 |
4.9031 |
6.0208 |
3.7026 |
2.4555 |
1.3413 |
| 4.9301 |
4.1016 |
2.6779 |
2.1056 |
1.0872 |
1.0852 |
| H7 |
1.1150 |
2.0294 |
2.1769 |
2.6257 |
4.0729 |
4.9301 |
| 3.1295 |
2.3323 |
4.6762 |
4.8121 |
5.9877 |
| H8 |
2.1848 |
2.6472 |
1.0879 |
2.1342 |
2.7672 |
4.1016 |
3.1295 |
| 3.0852 |
2.5539 |
4.6910 |
4.8264 |
| H9 |
2.6392 |
3.8542 |
2.1006 |
1.0919 |
2.1684 |
2.6779 |
2.3323 |
3.0852 |
| 3.1132 |
2.4818 |
3.7604 |
| H10 |
4.1744 |
5.0282 |
2.7176 |
2.1695 |
1.0890 |
2.1056 |
4.6762 |
2.5539 |
3.1132 |
| 3.0827 |
2.4519 |
| H11 |
5.0306 |
6.2200 |
4.0654 |
2.7188 |
2.1216 |
1.0872 |
4.8121 |
4.6910 |
2.4818 |
3.0827 |
| 1.8510 |
| H12 |
5.8884 |
6.9616 |
4.6009 |
3.4464 |
2.1230 |
1.0852 |
5.9877 |
4.8264 |
3.7604 |
2.4519 |
1.8510 |
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Maximum atom distance is 6.9616Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
121.052 |
|
O2 |
C1 |
C3 |
124.501 |
|
C3 |
C4 |
C5 |
125.030 |
|
C4 |
C5 |
C6 |
123.375 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
117.047 |
|
O2 |
C1 |
H7 |
120.990 |
|
C3 |
C1 |
H7 |
114.508 |
|
C3 |
C4 |
H9 |
118.375 |
|
C4 |
C3 |
H8 |
121.901 |
|
C4 |
C5 |
H10 |
116.894 |
|
C5 |
C4 |
H9 |
116.595 |
|
C5 |
C6 |
H11 |
121.417 |
|
C5 |
C6 |
H12 |
121.718 |
|
C6 |
C5 |
H10 |
119.731 |
|
H11 |
C6 |
H12 |
116.866 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.