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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
B3LYPultrafine/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1024 |
-1.5859 |
0.0000 |
|
-1.0223 |
-1.6387 |
0.0000 |
| O2 |
-1.0869 |
-2.7984 |
0.0000 |
|
-2.1425 |
-2.1028 |
0.0000 |
| C3 |
0.0916 |
-0.7412 |
0.0000 |
|
-0.7172 |
-0.2083 |
0.0000 |
| C4 |
0.0000 |
0.6006 |
0.0000 |
|
0.5519 |
0.2370 |
0.0000 |
| C5 |
1.1257 |
1.5096 |
0.0000 |
|
0.9430 |
1.6300 |
0.0000 |
| C6 |
1.0007 |
2.8408 |
0.0000 |
|
2.2155 |
2.0404 |
0.0000 |
| H7 |
-2.0664 |
-1.0333 |
0.0000 |
|
-0.1342 |
-2.3064 |
0.0000 |
| H8 |
1.0502 |
-1.2500 |
0.0000 |
|
-1.5629 |
0.4718 |
0.0000 |
| H9 |
-0.9903 |
1.0530 |
0.0000 |
|
1.3583 |
-0.4945 |
0.0000 |
| H10 |
2.1158 |
1.0630 |
0.0000 |
|
0.1420 |
2.3635 |
0.0000 |
| H11 |
0.0273 |
3.3187 |
0.0000 |
|
3.0386 |
1.3345 |
0.0000 |
| H12 |
1.8649 |
3.4921 |
0.0000 |
|
2.4730 |
3.0914 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2126 |
1.4626 |
2.4487 |
3.8139 |
4.9009 |
1.1112 |
2.1786 |
2.6413 |
4.1681 |
5.0330 |
5.8814 |
| O2 |
1.2126 |
| 2.3709 |
3.5685 |
4.8429 |
6.0132 |
2.0187 |
2.6391 |
3.8526 |
5.0167 |
6.2177 |
6.9486 |
| C3 |
1.4626 |
2.3709 |
|
1.3449 |
2.4769 |
3.6955 |
2.1777 |
1.0852 |
2.0951 |
2.7115 |
4.0603 |
4.5896 |
| C4 |
2.4487 |
3.5685 |
1.3449 |
|
1.4468 |
2.4535 |
2.6343 |
2.1278 |
1.0888 |
2.1657 |
2.7182 |
3.4407 |
| C5 |
3.8139 |
4.8429 |
2.4769 |
1.4468 |
|
1.3370 |
4.0811 |
2.7606 |
2.1647 |
1.0861 |
2.1164 |
2.1158 |
| C6 |
4.9009 |
6.0132 |
3.6955 |
2.4535 |
1.3370 |
| 4.9412 |
4.0910 |
2.6759 |
2.0985 |
1.0844 |
1.0821 |
| H7 |
1.1112 |
2.0187 |
2.1777 |
2.6343 |
4.0811 |
4.9412 |
| 3.1241 |
2.3475 |
4.6781 |
4.8294 |
5.9945 |
| H8 |
2.1786 |
2.6391 |
1.0852 |
2.1278 |
2.7606 |
4.0910 |
3.1241 |
| 3.0769 |
2.5466 |
4.6817 |
4.8115 |
| H9 |
2.6413 |
3.8526 |
2.0951 |
1.0888 |
2.1647 |
2.6759 |
2.3475 |
3.0769 |
| 3.1061 |
2.4837 |
3.7552 |
| H10 |
4.1681 |
5.0167 |
2.7115 |
2.1657 |
1.0861 |
2.0985 |
4.6781 |
2.5466 |
3.1061 |
| 3.0740 |
2.4420 |
| H11 |
5.0330 |
6.2177 |
4.0603 |
2.7182 |
2.1164 |
1.0844 |
4.8294 |
4.6817 |
2.4837 |
3.0740 |
| 1.8458 |
| H12 |
5.8814 |
6.9486 |
4.5896 |
3.4407 |
2.1158 |
1.0821 |
5.9945 |
4.8115 |
3.7552 |
2.4420 |
1.8458 |
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Maximum atom distance is 6.9486Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
121.373 |
|
O2 |
C1 |
C3 |
124.545 |
|
C3 |
C4 |
C5 |
125.015 |
|
C4 |
C5 |
C6 |
123.558 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
116.762 |
|
O2 |
C1 |
H7 |
120.557 |
|
C3 |
C1 |
H7 |
114.898 |
|
C3 |
C4 |
H9 |
118.458 |
|
C4 |
C3 |
H8 |
121.865 |
|
C4 |
C5 |
H10 |
116.803 |
|
C5 |
C4 |
H9 |
116.527 |
|
C5 |
C6 |
H11 |
121.511 |
|
C5 |
C6 |
H12 |
121.640 |
|
C6 |
C5 |
H10 |
119.639 |
|
H11 |
C6 |
H12 |
116.849 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.