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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
PBE1PBE/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.0916 |
-1.5933 |
0.0000 |
|
-1.0268 |
-1.6358 |
0.0000 |
| O2 |
-1.0742 |
-2.8042 |
0.0000 |
|
-2.1445 |
-2.1021 |
0.0000 |
| C3 |
0.1025 |
-0.7464 |
0.0000 |
|
-0.7255 |
-0.2032 |
0.0000 |
| C4 |
0.0000 |
0.5983 |
0.0000 |
|
0.5488 |
0.2383 |
0.0000 |
| C5 |
1.1187 |
1.5170 |
0.0000 |
|
0.9460 |
1.6303 |
0.0000 |
| C6 |
0.9765 |
2.8511 |
0.0000 |
|
2.2264 |
2.0312 |
0.0000 |
| H7 |
-2.0595 |
-1.0256 |
0.0000 |
|
-0.1206 |
-2.2976 |
0.0000 |
| H8 |
1.0714 |
-1.2551 |
0.0000 |
|
-1.5780 |
0.4830 |
0.0000 |
| H9 |
-1.0033 |
1.0442 |
0.0000 |
|
1.3574 |
-0.5045 |
0.0000 |
| H10 |
2.1213 |
1.0767 |
0.0000 |
|
0.1428 |
2.3746 |
0.0000 |
| H11 |
-0.0140 |
3.3151 |
0.0000 |
|
3.0465 |
1.3074 |
0.0000 |
| H12 |
1.8406 |
3.5181 |
0.0000 |
|
2.4940 |
3.0894 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2111 |
1.4640 |
2.4484 |
3.8157 |
4.9021 |
1.1221 |
2.1893 |
2.6390 |
4.1775 |
5.0253 |
5.8927 |
| O2 |
1.2111 |
| 2.3705 |
3.5681 |
4.8458 |
6.0157 |
2.0333 |
2.6464 |
3.8491 |
5.0272 |
6.2105 |
6.9619 |
| C3 |
1.4640 |
2.3705 |
|
1.3487 |
2.4811 |
3.7022 |
2.1800 |
1.0943 |
2.1046 |
2.7201 |
4.0632 |
4.6051 |
| C4 |
2.4484 |
3.5681 |
1.3487 |
|
1.4476 |
2.4553 |
2.6227 |
2.1408 |
1.0979 |
2.1746 |
2.7168 |
3.4515 |
| C5 |
3.8157 |
4.8458 |
2.4811 |
1.4476 |
|
1.3417 |
4.0701 |
2.7725 |
2.1740 |
1.0950 |
2.1251 |
2.1273 |
| C6 |
4.9021 |
6.0157 |
3.7022 |
2.4553 |
1.3417 |
| 4.9241 |
4.1074 |
2.6804 |
2.1117 |
1.0938 |
1.0915 |
| H7 |
1.1221 |
2.0333 |
2.1800 |
2.6227 |
4.0701 |
4.9241 |
| 3.1393 |
2.3237 |
4.6796 |
4.7986 |
5.9880 |
| H8 |
2.1893 |
2.6464 |
1.0943 |
2.1408 |
2.7725 |
4.1074 |
3.1393 |
| 3.0970 |
2.5573 |
4.6974 |
4.8348 |
| H9 |
2.6390 |
3.8491 |
2.1046 |
1.0979 |
2.1740 |
2.6804 |
2.3237 |
3.0970 |
| 3.1248 |
2.4770 |
3.7693 |
| H10 |
4.1775 |
5.0272 |
2.7201 |
2.1746 |
1.0950 |
2.1117 |
4.6796 |
2.5573 |
3.1248 |
| 3.0936 |
2.4575 |
| H11 |
5.0253 |
6.2105 |
4.0632 |
2.7168 |
2.1251 |
1.0938 |
4.7986 |
4.6974 |
2.4770 |
3.0936 |
| 1.8657 |
| H12 |
5.8927 |
6.9619 |
4.6051 |
3.4515 |
2.1273 |
1.0915 |
5.9880 |
4.8348 |
3.7693 |
2.4575 |
1.8657 |
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Maximum atom distance is 6.9619Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
120.984 |
|
O2 |
C1 |
C3 |
124.523 |
|
C3 |
C4 |
C5 |
125.032 |
|
C4 |
C5 |
C6 |
123.309 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
116.954 |
|
O2 |
C1 |
H7 |
121.214 |
|
C3 |
C1 |
H7 |
114.263 |
|
C3 |
C4 |
H9 |
118.322 |
|
C4 |
C3 |
H8 |
122.062 |
|
C4 |
C5 |
H10 |
116.897 |
|
C5 |
C4 |
H9 |
116.646 |
|
C5 |
C6 |
H11 |
121.184 |
|
C5 |
C6 |
H12 |
121.578 |
|
C6 |
C5 |
H10 |
119.794 |
|
H11 |
C6 |
H12 |
117.238 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.