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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/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1026 |
-1.5920 |
0.0000 |
|
-1.0017 |
-1.6573 |
0.0000 |
| O2 |
-1.0856 |
-2.8097 |
0.0000 |
|
-2.1199 |
-2.1399 |
0.0000 |
| C3 |
0.0936 |
-0.7445 |
0.0000 |
|
-0.7177 |
-0.2191 |
0.0000 |
| C4 |
0.0000 |
0.6026 |
0.0000 |
|
0.5499 |
0.2465 |
0.0000 |
| C5 |
1.1268 |
1.5156 |
0.0000 |
|
0.9221 |
1.6482 |
0.0000 |
| C6 |
0.9972 |
2.8519 |
0.0000 |
|
2.1945 |
2.0765 |
0.0000 |
| H7 |
-2.0672 |
-1.0335 |
0.0000 |
|
-0.0975 |
-2.3091 |
0.0000 |
| H8 |
1.0554 |
-1.2533 |
0.0000 |
|
-1.5754 |
0.4505 |
0.0000 |
| H9 |
-0.9935 |
1.0552 |
0.0000 |
|
1.3693 |
-0.4750 |
0.0000 |
| H10 |
2.1204 |
1.0692 |
0.0000 |
|
0.1083 |
2.3722 |
0.0000 |
| H11 |
0.0195 |
3.3285 |
0.0000 |
|
3.0293 |
1.3792 |
0.0000 |
| H12 |
1.8604 |
3.5102 |
0.0000 |
|
2.4422 |
3.1334 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2179 |
1.4660 |
2.4560 |
3.8246 |
4.9150 |
1.1146 |
2.1845 |
2.6494 |
4.1796 |
5.0468 |
5.9001 |
| O2 |
1.2179 |
| 2.3781 |
3.5808 |
4.8583 |
6.0326 |
2.0294 |
2.6470 |
3.8661 |
5.0323 |
6.2369 |
6.9729 |
| C3 |
1.4660 |
2.3781 |
|
1.3503 |
2.4851 |
3.7082 |
2.1800 |
1.0882 |
2.1026 |
2.7198 |
4.0737 |
4.6070 |
| C4 |
2.4560 |
3.5808 |
1.3503 |
|
1.4503 |
2.4604 |
2.6363 |
2.1350 |
1.0918 |
2.1711 |
2.7260 |
3.4519 |
| C5 |
3.8246 |
4.8583 |
2.4851 |
1.4503 |
|
1.3425 |
4.0866 |
2.7699 |
2.1697 |
1.0893 |
2.1243 |
2.1252 |
| C6 |
4.9150 |
6.0326 |
3.7082 |
2.4604 |
1.3425 |
| 4.9484 |
4.1056 |
2.6816 |
2.1070 |
1.0877 |
1.0856 |
| H7 |
1.1146 |
2.0294 |
2.1800 |
2.6363 |
4.0866 |
4.9484 |
| 3.1304 |
2.3486 |
4.6859 |
4.8354 |
6.0060 |
| H8 |
2.1845 |
2.6470 |
1.0882 |
2.1350 |
2.7699 |
4.1056 |
3.1304 |
| 3.0867 |
2.5550 |
4.6975 |
4.8311 |
| H9 |
2.6494 |
3.8661 |
2.1026 |
1.0918 |
2.1697 |
2.6816 |
2.3486 |
3.0867 |
| 3.1140 |
2.4887 |
3.7646 |
| H10 |
4.1796 |
5.0323 |
2.7198 |
2.1711 |
1.0893 |
2.1070 |
4.6859 |
2.5550 |
3.1140 |
| 3.0852 |
2.4548 |
| H11 |
5.0468 |
6.2369 |
4.0737 |
2.7260 |
2.1243 |
1.0877 |
4.8354 |
4.6975 |
2.4887 |
3.0852 |
| 1.8499 |
| H12 |
5.9001 |
6.9729 |
4.6070 |
3.4519 |
2.1252 |
1.0856 |
6.0060 |
4.8311 |
3.7646 |
2.4548 |
1.8499 |
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Maximum atom distance is 6.9729Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
121.343 |
|
O2 |
C1 |
C3 |
124.514 |
|
C3 |
C4 |
C5 |
125.044 |
|
C4 |
C5 |
C6 |
123.476 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
116.806 |
|
O2 |
C1 |
H7 |
120.869 |
|
C3 |
C1 |
H7 |
114.617 |
|
C3 |
C4 |
H9 |
118.467 |
|
C4 |
C3 |
H8 |
121.852 |
|
C4 |
C5 |
H10 |
116.788 |
|
C5 |
C4 |
H9 |
116.489 |
|
C5 |
C6 |
H11 |
121.528 |
|
C5 |
C6 |
H12 |
121.790 |
|
C6 |
C5 |
H10 |
119.736 |
|
H11 |
C6 |
H12 |
116.681 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.