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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
MP3=FULL/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1218 |
-1.5770 |
0.0000 |
|
-0.9823 |
-1.6675 |
0.0000 |
| O2 |
-1.1086 |
-2.7932 |
0.0000 |
|
-2.0980 |
-2.1515 |
0.0000 |
| C3 |
0.0887 |
-0.7430 |
0.0000 |
|
-0.7145 |
-0.2221 |
0.0000 |
| C4 |
0.0000 |
0.6002 |
0.0000 |
|
0.5480 |
0.2448 |
0.0000 |
| C5 |
1.1463 |
1.5021 |
0.0000 |
|
0.9038 |
1.6593 |
0.0000 |
| C6 |
1.0232 |
2.8381 |
0.0000 |
|
2.1738 |
2.0920 |
0.0000 |
| H7 |
-2.0773 |
-1.0286 |
0.0000 |
|
-0.0917 |
-2.3162 |
0.0000 |
| H8 |
1.0399 |
-1.2573 |
0.0000 |
|
-1.5721 |
0.4366 |
0.0000 |
| H9 |
-0.9821 |
1.0617 |
0.0000 |
|
1.3699 |
-0.4636 |
0.0000 |
| H10 |
2.1292 |
1.0488 |
0.0000 |
|
0.0891 |
2.3718 |
0.0000 |
| H11 |
0.0532 |
3.3144 |
0.0000 |
|
3.0044 |
1.4006 |
0.0000 |
| H12 |
1.8868 |
3.4841 |
0.0000 |
|
2.4114 |
3.1439 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2162 |
1.4700 |
2.4492 |
3.8243 |
4.9086 |
1.1018 |
2.1852 |
2.6424 |
4.1790 |
5.0306 |
5.8878 |
| O2 |
1.2162 |
| 2.3742 |
3.5699 |
4.8512 |
6.0213 |
2.0131 |
2.6410 |
3.8570 |
5.0244 |
6.2171 |
6.9553 |
| C3 |
1.4700 |
2.3742 |
|
1.3461 |
2.4817 |
3.7010 |
2.1847 |
1.0813 |
2.0984 |
2.7156 |
4.0576 |
4.5937 |
| C4 |
2.4492 |
3.5699 |
1.3461 |
|
1.4586 |
2.4607 |
2.6397 |
2.1287 |
1.0851 |
2.1760 |
2.7148 |
3.4463 |
| C5 |
3.8243 |
4.8512 |
2.4817 |
1.4586 |
|
1.3416 |
4.0983 |
2.7614 |
2.1735 |
1.0824 |
2.1165 |
2.1158 |
| C6 |
4.9086 |
6.0213 |
3.7010 |
2.4607 |
1.3416 |
| 4.9562 |
4.0954 |
2.6790 |
2.1035 |
1.0807 |
1.0784 |
| H7 |
1.1018 |
2.0131 |
2.1847 |
2.6397 |
4.0983 |
4.9562 |
| 3.1256 |
2.3598 |
4.6915 |
4.8374 |
6.0065 |
| H8 |
2.1852 |
2.6410 |
1.0813 |
2.1287 |
2.7614 |
4.0954 |
3.1256 |
| 3.0767 |
2.5504 |
4.6770 |
4.8164 |
| H9 |
2.6424 |
3.8570 |
2.0984 |
1.0851 |
2.1735 |
2.6790 |
2.3598 |
3.0767 |
| 3.1113 |
2.4793 |
3.7548 |
| H10 |
4.1790 |
5.0244 |
2.7156 |
2.1760 |
1.0824 |
2.1035 |
4.6915 |
2.5504 |
3.1113 |
| 3.0729 |
2.4473 |
| H11 |
5.0306 |
6.2171 |
4.0576 |
2.7148 |
2.1165 |
1.0807 |
4.8374 |
4.6770 |
2.4793 |
3.0729 |
| 1.8414 |
| H12 |
5.8878 |
6.9553 |
4.5937 |
3.4463 |
2.1158 |
1.0784 |
6.0065 |
4.8164 |
3.7548 |
2.4473 |
1.8414 |
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Maximum atom distance is 6.9553Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
120.790 |
|
O2 |
C1 |
C3 |
123.946 |
|
C3 |
C4 |
C5 |
124.418 |
|
C4 |
C5 |
C6 |
122.933 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
117.035 |
|
O2 |
C1 |
H7 |
120.476 |
|
C3 |
C1 |
H7 |
115.577 |
|
C3 |
C4 |
H9 |
118.948 |
|
C4 |
C3 |
H8 |
122.175 |
|
C4 |
C5 |
H10 |
117.047 |
|
C5 |
C4 |
H9 |
116.634 |
|
C5 |
C6 |
H11 |
121.418 |
|
C5 |
C6 |
H12 |
121.539 |
|
C6 |
C5 |
H10 |
120.020 |
|
H11 |
C6 |
H12 |
117.043 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.