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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
MP2=FULL/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1064 |
-1.5780 |
0.0000 |
|
-1.0049 |
-1.6445 |
0.0000 |
| O2 |
-1.0931 |
-2.8096 |
0.0000 |
|
-2.1393 |
-2.1241 |
0.0000 |
| C3 |
0.0955 |
-0.7452 |
0.0000 |
|
-0.7214 |
-0.2100 |
0.0000 |
| C4 |
0.0000 |
0.6042 |
0.0000 |
|
0.5540 |
0.2413 |
0.0000 |
| C5 |
1.1338 |
1.5079 |
0.0000 |
|
0.9297 |
1.6416 |
0.0000 |
| C6 |
1.0001 |
2.8481 |
0.0000 |
|
2.2117 |
2.0543 |
0.0000 |
| H7 |
-2.0650 |
-1.0287 |
0.0000 |
|
-0.1185 |
-2.3040 |
0.0000 |
| H8 |
1.0535 |
-1.2514 |
0.0000 |
|
-1.5680 |
0.4661 |
0.0000 |
| H9 |
-0.9892 |
1.0559 |
0.0000 |
|
1.3631 |
-0.4853 |
0.0000 |
| H10 |
2.1235 |
1.0653 |
0.0000 |
|
0.1287 |
2.3723 |
0.0000 |
| H11 |
0.0236 |
3.3137 |
0.0000 |
|
3.0286 |
1.3449 |
0.0000 |
| H12 |
1.8608 |
3.5001 |
0.0000 |
|
2.4658 |
3.1037 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2316 |
1.4622 |
2.4467 |
3.8133 |
4.9018 |
1.1049 |
2.1845 |
2.6365 |
4.1737 |
5.0205 |
5.8814 |
| O2 |
1.2316 |
| 2.3821 |
3.5845 |
4.8579 |
6.0325 |
2.0288 |
2.6525 |
3.8668 |
5.0360 |
6.2242 |
6.9669 |
| C3 |
1.4622 |
2.3821 |
|
1.3528 |
2.4808 |
3.7054 |
2.1791 |
1.0835 |
2.1025 |
2.7186 |
4.0596 |
4.5977 |
| C4 |
2.4467 |
3.5845 |
1.3528 |
|
1.4498 |
2.4567 |
2.6327 |
2.1338 |
1.0874 |
2.1730 |
2.7095 |
3.4422 |
| C5 |
3.8133 |
4.8579 |
2.4808 |
1.4498 |
|
1.3468 |
4.0825 |
2.7605 |
2.1706 |
1.0842 |
2.1198 |
2.1207 |
| C6 |
4.9018 |
6.0325 |
3.7054 |
2.4567 |
1.3468 |
| 4.9421 |
4.0998 |
2.6776 |
2.1072 |
1.0819 |
1.0797 |
| H7 |
1.1049 |
2.0288 |
2.1791 |
2.6327 |
4.0825 |
4.9421 |
| 3.1265 |
2.3458 |
4.6828 |
4.8186 |
5.9935 |
| H8 |
2.1845 |
2.6525 |
1.0835 |
2.1338 |
2.7605 |
4.0998 |
3.1265 |
| 3.0816 |
2.5519 |
4.6798 |
4.8196 |
| H9 |
2.6365 |
3.8668 |
2.1025 |
1.0874 |
2.1706 |
2.6776 |
2.3458 |
3.0816 |
| 3.1127 |
2.4745 |
3.7546 |
| H10 |
4.1737 |
5.0360 |
2.7186 |
2.1730 |
1.0842 |
2.1072 |
4.6828 |
2.5519 |
3.1127 |
| 3.0765 |
2.4489 |
| H11 |
5.0205 |
6.2242 |
4.0596 |
2.7095 |
2.1198 |
1.0819 |
4.8186 |
4.6798 |
2.4745 |
3.0765 |
| 1.8467 |
| H12 |
5.8814 |
6.9669 |
4.5977 |
3.4422 |
2.1207 |
1.0797 |
5.9935 |
4.8196 |
3.7546 |
2.4489 |
1.8467 |
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Maximum atom distance is 6.9669Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
120.669 |
|
O2 |
C1 |
C3 |
124.099 |
|
C3 |
C4 |
C5 |
124.509 |
|
C4 |
C5 |
C6 |
122.863 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
117.433 |
|
O2 |
C1 |
H7 |
120.431 |
|
C3 |
C1 |
H7 |
115.470 |
|
C3 |
C4 |
H9 |
118.589 |
|
C4 |
C3 |
H8 |
121.898 |
|
C4 |
C5 |
H10 |
117.350 |
|
C5 |
C4 |
H9 |
116.903 |
|
C5 |
C6 |
H11 |
121.183 |
|
C5 |
C6 |
H12 |
121.453 |
|
C6 |
C5 |
H10 |
119.786 |
|
H11 |
C6 |
H12 |
117.364 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.