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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-pVTZ
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
-1.0920 |
-1.5842 |
0.0000 |
| O2 |
-1.0769 |
-2.7974 |
0.0000 |
| C3 |
0.0999 |
-0.7413 |
0.0000 |
| C4 |
0.0000 |
0.5980 |
0.0000 |
| C5 |
1.1196 |
1.5107 |
0.0000 |
| C6 |
0.9806 |
2.8398 |
0.0000 |
| H7 |
-2.0491 |
-1.0290 |
0.0000 |
| H8 |
1.0581 |
-1.2418 |
0.0000 |
| H9 |
-0.9900 |
1.0411 |
0.0000 |
| H10 |
2.1093 |
1.0740 |
0.0000 |
| H11 |
0.0027 |
3.2994 |
0.0000 |
| H12 |
1.8353 |
3.4973 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2132 |
1.4599 |
2.4402 |
3.8039 |
4.8855 |
1.1065 |
2.1772 |
2.6273 |
4.1611 |
5.0048 |
5.8644 |
| O2 |
1.2132 |
| 2.3691 |
3.5621 |
4.8357 |
6.0009 |
2.0180 |
2.6416 |
3.8395 |
5.0139 |
6.1916 |
6.9357 |
| C3 |
1.4599 |
2.3691 |
|
1.3430 |
2.4720 |
3.6878 |
2.1682 |
1.0810 |
2.0892 |
2.7079 |
4.0418 |
4.5801 |
| C4 |
2.4402 |
3.5621 |
1.3430 |
|
1.4444 |
2.4469 |
2.6165 |
2.1224 |
1.0846 |
2.1623 |
2.7013 |
3.4313 |
| C5 |
3.8039 |
4.8357 |
2.4720 |
1.4444 |
|
1.3364 |
4.0609 |
2.7532 |
2.1613 |
1.0818 |
2.1088 |
2.1116 |
| C6 |
4.8855 |
6.0009 |
3.6878 |
2.4469 |
1.3364 |
| 4.9140 |
4.0824 |
2.6681 |
2.0957 |
1.0805 |
1.0783 |
| H7 |
1.1065 |
2.0180 |
2.1682 |
2.6165 |
4.0609 |
4.9140 |
| 3.1145 |
2.3254 |
4.6600 |
4.7901 |
5.9646 |
| H8 |
2.1772 |
2.6416 |
1.0810 |
2.1224 |
2.7532 |
4.0824 |
3.1145 |
| 3.0670 |
2.5432 |
4.6622 |
4.8025 |
| H9 |
2.6273 |
3.8395 |
2.0892 |
1.0846 |
2.1613 |
2.6681 |
2.3254 |
3.0670 |
| 3.0995 |
2.4668 |
3.7437 |
| H10 |
4.1611 |
5.0139 |
2.7079 |
2.1623 |
1.0818 |
2.0957 |
4.6600 |
2.5432 |
3.0995 |
| 3.0643 |
2.4388 |
| H11 |
5.0048 |
6.1916 |
4.0418 |
2.7013 |
2.1088 |
1.0805 |
4.7901 |
4.6622 |
2.4668 |
3.0643 |
| 1.8432 |
| H12 |
5.8644 |
6.9357 |
4.5801 |
3.4313 |
2.1116 |
1.0783 |
5.9646 |
4.8025 |
3.7437 |
2.4388 |
1.8432 |
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Maximum atom distance is 6.9357Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
121.000 |
|
O2 |
C1 |
C3 |
124.555 |
|
C3 |
C4 |
C5 |
124.917 |
|
C4 |
C5 |
C6 |
123.216 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
117.148 |
|
O2 |
C1 |
H7 |
120.829 |
|
C3 |
C1 |
H7 |
114.616 |
|
C3 |
C4 |
H9 |
118.378 |
|
C4 |
C3 |
H8 |
121.852 |
|
C4 |
C5 |
H10 |
117.006 |
|
C5 |
C4 |
H9 |
116.705 |
|
C5 |
C6 |
H11 |
121.141 |
|
C5 |
C6 |
H12 |
121.605 |
|
C6 |
C5 |
H10 |
119.777 |
|
H11 |
C6 |
H12 |
117.254 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.