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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
HF/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1289 |
-1.5743 |
0.0000 |
|
-1.9104 |
-0.3211 |
0.0000 |
| O2 |
-1.1146 |
-2.7654 |
0.0000 |
|
-2.9737 |
0.2158 |
0.0000 |
| C3 |
0.0806 |
-0.7350 |
0.0000 |
|
-0.6246 |
0.3957 |
0.0000 |
| C4 |
0.0000 |
0.5913 |
0.0000 |
|
0.5310 |
-0.2602 |
0.0000 |
| C5 |
1.1501 |
1.4957 |
0.0000 |
|
1.8492 |
0.3747 |
0.0000 |
| C6 |
1.0379 |
2.8141 |
0.0000 |
|
2.9838 |
-0.3061 |
0.0000 |
| H7 |
-2.0779 |
-1.0274 |
0.0000 |
|
-1.8369 |
-1.4139 |
0.0000 |
| H8 |
1.0245 |
-1.2515 |
0.0000 |
|
-0.6731 |
1.4707 |
0.0000 |
| H9 |
-0.9730 |
1.0579 |
0.0000 |
|
0.5219 |
-1.3393 |
0.0000 |
| H10 |
2.1249 |
1.0380 |
0.0000 |
|
1.8671 |
1.4514 |
0.0000 |
| H11 |
0.0785 |
3.3020 |
0.0000 |
|
2.9997 |
-1.3823 |
0.0000 |
| H12 |
1.9020 |
3.4527 |
0.0000 |
|
3.9374 |
0.1888 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.1912 |
1.4722 |
2.4422 |
3.8235 |
4.8942 |
1.0953 |
2.1775 |
2.6368 |
4.1727 |
5.0235 |
5.8700 |
| O2 |
1.1912 |
| 2.3560 |
3.5369 |
4.8255 |
5.9803 |
1.9871 |
2.6206 |
3.8259 |
4.9960 |
6.1835 |
6.9112 |
| C3 |
1.4722 |
2.3560 |
|
1.3288 |
2.4738 |
3.6760 |
2.1782 |
1.0761 |
2.0796 |
2.7060 |
4.0369 |
4.5666 |
| C4 |
2.4422 |
3.5369 |
1.3288 |
|
1.4631 |
2.4532 |
2.6340 |
2.1085 |
1.0791 |
2.1713 |
2.7118 |
3.4358 |
| C5 |
3.8235 |
4.8255 |
2.4738 |
1.4631 |
|
1.3232 |
4.0971 |
2.7501 |
2.1678 |
1.0769 |
2.1002 |
2.0965 |
| C6 |
4.8942 |
5.9803 |
3.6760 |
2.4532 |
1.3232 |
| 4.9463 |
4.0657 |
2.6699 |
2.0823 |
1.0763 |
1.0744 |
| H7 |
1.0953 |
1.9871 |
2.1782 |
2.6340 |
4.0971 |
4.9463 |
| 3.1105 |
2.3599 |
4.6829 |
4.8367 |
5.9926 |
| H8 |
2.1775 |
2.6206 |
1.0761 |
2.1085 |
2.7501 |
4.0657 |
3.1105 |
| 3.0535 |
2.5402 |
4.6507 |
4.7854 |
| H9 |
2.6368 |
3.8259 |
2.0796 |
1.0791 |
2.1678 |
2.6699 |
2.3599 |
3.0535 |
| 3.0980 |
2.4782 |
3.7418 |
| H10 |
4.1727 |
4.9960 |
2.7060 |
2.1713 |
1.0769 |
2.0823 |
4.6829 |
2.5402 |
3.0980 |
| 3.0517 |
2.4249 |
| H11 |
5.0235 |
6.1835 |
4.0369 |
2.7118 |
2.1002 |
1.0763 |
4.8367 |
4.6507 |
2.4782 |
3.0517 |
| 1.8297 |
| H12 |
5.8700 |
6.9112 |
4.5666 |
3.4358 |
2.0965 |
1.0744 |
5.9926 |
4.7854 |
3.7418 |
2.4249 |
1.8297 |
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Maximum atom distance is 6.9112Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
121.280 |
|
O2 |
C1 |
C3 |
124.067 |
|
C3 |
C4 |
C5 |
124.703 |
|
C4 |
C5 |
C6 |
123.315 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
116.555 |
|
O2 |
C1 |
H7 |
120.645 |
|
C3 |
C1 |
H7 |
115.288 |
|
C3 |
C4 |
H9 |
119.094 |
|
C4 |
C3 |
H8 |
122.165 |
|
C4 |
C5 |
H10 |
116.668 |
|
C5 |
C4 |
H9 |
116.203 |
|
C5 |
C6 |
H11 |
121.817 |
|
C5 |
C6 |
H12 |
121.600 |
|
C6 |
C5 |
H10 |
120.016 |
|
H11 |
C6 |
H12 |
116.582 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.