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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
wB97X-D/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.0976 |
-1.5816 |
0.0000 |
|
-1.0055 |
-1.6416 |
0.0000 |
| O2 |
-1.1004 |
-2.8110 |
0.0000 |
|
-2.1297 |
-2.1395 |
0.0000 |
| C3 |
0.1067 |
-0.7400 |
0.0000 |
|
-0.7203 |
-0.2004 |
0.0000 |
| C4 |
0.0000 |
0.5952 |
0.0000 |
|
0.5448 |
0.2398 |
0.0000 |
| C5 |
1.1307 |
1.5152 |
0.0000 |
|
0.9315 |
1.6452 |
0.0000 |
| C6 |
0.9910 |
2.8430 |
0.0000 |
|
2.2030 |
2.0522 |
0.0000 |
| H7 |
-2.0378 |
-0.9948 |
0.0000 |
|
-0.0898 |
-2.2659 |
0.0000 |
| H8 |
1.0681 |
-1.2421 |
0.0000 |
|
-1.5671 |
0.4773 |
0.0000 |
| H9 |
-0.9920 |
1.0478 |
0.0000 |
|
1.3586 |
-0.4859 |
0.0000 |
| H10 |
2.1216 |
1.0692 |
0.0000 |
|
0.1240 |
2.3725 |
0.0000 |
| H11 |
0.0106 |
3.3105 |
0.0000 |
|
3.0258 |
1.3431 |
0.0000 |
| H12 |
1.8482 |
3.5062 |
0.0000 |
|
2.4647 |
3.1039 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2295 |
1.4692 |
2.4379 |
3.8152 |
4.8928 |
1.1083 |
2.1921 |
2.6315 |
4.1701 |
5.0160 |
5.8790 |
| O2 |
1.2295 |
| 2.3972 |
3.5796 |
4.8677 |
6.0285 |
2.0438 |
2.6766 |
3.8604 |
5.0436 |
6.2215 |
6.9715 |
| C3 |
1.4692 |
2.3972 |
|
1.3395 |
2.4768 |
3.6905 |
2.1596 |
1.0847 |
2.0984 |
2.7079 |
4.0516 |
4.5894 |
| C4 |
2.4379 |
3.5796 |
1.3395 |
|
1.4577 |
2.4566 |
2.5848 |
2.1253 |
1.0904 |
2.1739 |
2.7152 |
3.4481 |
| C5 |
3.8152 |
4.8677 |
2.4768 |
1.4577 |
|
1.3351 |
4.0422 |
2.7581 |
2.1735 |
1.0867 |
2.1160 |
2.1163 |
| C6 |
4.8928 |
6.0285 |
3.6905 |
2.4566 |
1.3351 |
| 4.8891 |
4.0859 |
2.6750 |
2.1035 |
1.0861 |
1.0837 |
| H7 |
1.1083 |
2.0438 |
2.1596 |
2.5848 |
4.0422 |
4.8891 |
| 3.1157 |
2.2948 |
4.6433 |
4.7678 |
5.9464 |
| H8 |
2.1921 |
2.6766 |
1.0847 |
2.1253 |
2.7581 |
4.0859 |
3.1157 |
| 3.0803 |
2.5401 |
4.6738 |
4.8119 |
| H9 |
2.6315 |
3.8604 |
2.0984 |
1.0904 |
2.1735 |
2.6750 |
2.2948 |
3.0803 |
| 3.1137 |
2.4748 |
3.7564 |
| H10 |
4.1701 |
5.0436 |
2.7079 |
2.1739 |
1.0867 |
2.1035 |
4.6433 |
2.5401 |
3.1137 |
| 3.0789 |
2.4523 |
| H11 |
5.0160 |
6.2215 |
4.0516 |
2.7152 |
2.1160 |
1.0861 |
4.7678 |
4.6738 |
2.4748 |
3.0789 |
| 1.8480 |
| H12 |
5.8790 |
6.9715 |
4.5894 |
3.4481 |
2.1163 |
1.0837 |
5.9464 |
4.8119 |
3.7564 |
2.4523 |
1.8480 |
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Maximum atom distance is 6.9715Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
120.381 |
|
O2 |
C1 |
C3 |
125.082 |
|
C3 |
C4 |
C5 |
124.567 |
|
C4 |
C5 |
C6 |
123.132 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
117.473 |
|
O2 |
C1 |
H7 |
121.833 |
|
C3 |
C1 |
H7 |
113.085 |
|
C3 |
C4 |
H9 |
119.091 |
|
C4 |
C3 |
H8 |
122.146 |
|
C4 |
C5 |
H10 |
116.630 |
|
C5 |
C4 |
H9 |
116.342 |
|
C5 |
C6 |
H11 |
121.492 |
|
C5 |
C6 |
H12 |
121.722 |
|
C6 |
C5 |
H10 |
120.238 |
|
H11 |
C6 |
H12 |
116.785 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.