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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
B3PW91/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.0994 |
-1.5878 |
0.0000 |
|
-1.0223 |
-1.6384 |
0.0000 |
| O2 |
-1.0853 |
-2.8062 |
0.0000 |
|
-2.1465 |
-2.1083 |
0.0000 |
| C3 |
0.0967 |
-0.7462 |
0.0000 |
|
-0.7235 |
-0.2068 |
0.0000 |
| C4 |
0.0000 |
0.6016 |
0.0000 |
|
0.5523 |
0.2383 |
0.0000 |
| C5 |
1.1253 |
1.5132 |
0.0000 |
|
0.9436 |
1.6328 |
0.0000 |
| C6 |
0.9928 |
2.8502 |
0.0000 |
|
2.2236 |
2.0408 |
0.0000 |
| H7 |
-2.0652 |
-1.0342 |
0.0000 |
|
-0.1314 |
-2.3059 |
0.0000 |
| H8 |
1.0590 |
-1.2543 |
0.0000 |
|
-1.5713 |
0.4754 |
0.0000 |
| H9 |
-0.9949 |
1.0516 |
0.0000 |
|
1.3597 |
-0.4969 |
0.0000 |
| H10 |
2.1202 |
1.0698 |
0.0000 |
|
0.1423 |
2.3705 |
0.0000 |
| H11 |
0.0135 |
3.3232 |
0.0000 |
|
3.0459 |
1.3290 |
0.0000 |
| H12 |
1.8569 |
3.5072 |
0.0000 |
|
2.4845 |
3.0944 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2185 |
1.4624 |
2.4498 |
3.8165 |
4.9064 |
1.1132 |
2.1840 |
2.6414 |
4.1747 |
5.0355 |
5.8905 |
| O2 |
1.2185 |
| 2.3750 |
3.5764 |
4.8522 |
6.0260 |
2.0248 |
2.6469 |
3.8588 |
5.0298 |
6.2271 |
6.9652 |
| C3 |
1.4624 |
2.3750 |
|
1.3513 |
2.4826 |
3.7064 |
2.1810 |
1.0882 |
2.1033 |
2.7189 |
4.0703 |
4.6032 |
| C4 |
2.4498 |
3.5764 |
1.3513 |
|
1.4483 |
2.4581 |
2.6345 |
2.1368 |
1.0920 |
2.1713 |
2.7217 |
3.4483 |
| C5 |
3.8165 |
4.8522 |
2.4826 |
1.4483 |
|
1.3435 |
4.0827 |
2.7684 |
2.1699 |
1.0892 |
2.1241 |
2.1239 |
| C6 |
4.9064 |
6.0260 |
3.7064 |
2.4581 |
1.3435 |
| 4.9437 |
4.1051 |
2.6807 |
2.1073 |
1.0876 |
1.0854 |
| H7 |
1.1132 |
2.0248 |
2.1810 |
2.6345 |
4.0827 |
4.9437 |
| 3.1319 |
2.3443 |
4.6844 |
4.8278 |
6.0005 |
| H8 |
2.1840 |
2.6469 |
1.0882 |
2.1368 |
2.7684 |
4.1051 |
3.1319 |
| 3.0880 |
2.5550 |
4.6954 |
4.8279 |
| H9 |
2.6414 |
3.8588 |
2.1033 |
1.0920 |
2.1699 |
2.6807 |
2.3443 |
3.0880 |
| 3.1152 |
2.4854 |
3.7633 |
| H10 |
4.1747 |
5.0298 |
2.7189 |
2.1713 |
1.0892 |
2.1073 |
4.6844 |
2.5550 |
3.1152 |
| 3.0847 |
2.4515 |
| H11 |
5.0355 |
6.2271 |
4.0703 |
2.7217 |
2.1241 |
1.0876 |
4.8278 |
4.6954 |
2.4854 |
3.0847 |
| 1.8525 |
| H12 |
5.8905 |
6.9652 |
4.6032 |
3.4483 |
2.1239 |
1.0854 |
6.0005 |
4.8279 |
3.7633 |
2.4515 |
1.8525 |
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Maximum atom distance is 6.9652Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
121.024 |
|
O2 |
C1 |
C3 |
124.469 |
|
C3 |
C4 |
C5 |
124.908 |
|
C4 |
C5 |
C6 |
123.354 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
117.037 |
|
O2 |
C1 |
H7 |
120.478 |
|
C3 |
C1 |
H7 |
115.053 |
|
C3 |
C4 |
H9 |
118.442 |
|
C4 |
C3 |
H8 |
121.939 |
|
C4 |
C5 |
H10 |
116.964 |
|
C5 |
C4 |
H9 |
116.650 |
|
C5 |
C6 |
H11 |
121.437 |
|
C5 |
C6 |
H12 |
121.589 |
|
C6 |
C5 |
H10 |
119.681 |
|
H11 |
C6 |
H12 |
116.973 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.