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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
HF/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1223 |
-1.5722 |
0.0000 |
|
-0.9652 |
-1.6732 |
0.0000 |
| O2 |
-1.1105 |
-2.7579 |
0.0000 |
|
-2.0490 |
-2.1542 |
0.0000 |
| C3 |
0.0858 |
-0.7339 |
0.0000 |
|
-0.7034 |
-0.2263 |
0.0000 |
| C4 |
0.0000 |
0.5885 |
0.0000 |
|
0.5355 |
0.2440 |
0.0000 |
| C5 |
1.1458 |
1.4938 |
0.0000 |
|
0.8841 |
1.6621 |
0.0000 |
| C6 |
1.0277 |
2.8085 |
0.0000 |
|
2.1294 |
2.0999 |
0.0000 |
| H7 |
-2.0703 |
-1.0244 |
0.0000 |
|
-0.0736 |
-2.3087 |
0.0000 |
| H8 |
1.0297 |
-1.2467 |
0.0000 |
|
-1.5615 |
0.4200 |
0.0000 |
| H9 |
-0.9737 |
1.0486 |
0.0000 |
|
1.3580 |
-0.4512 |
0.0000 |
| H10 |
2.1211 |
1.0418 |
0.0000 |
|
0.0684 |
2.3621 |
0.0000 |
| H11 |
0.0662 |
3.2881 |
0.0000 |
|
2.9646 |
1.4238 |
0.0000 |
| H12 |
1.8891 |
3.4478 |
0.0000 |
|
2.3540 |
3.1488 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.1858 |
1.4704 |
2.4347 |
3.8137 |
4.8799 |
1.0949 |
2.1765 |
2.6250 |
4.1656 |
5.0035 |
5.8540 |
| O2 |
1.1858 |
| 2.3512 |
3.5258 |
4.8133 |
5.9630 |
1.9815 |
2.6200 |
3.8090 |
4.9881 |
6.1595 |
6.8927 |
| C3 |
1.4704 |
2.3512 |
|
1.3251 |
2.4670 |
3.6655 |
2.1756 |
1.0743 |
2.0736 |
2.7010 |
4.0220 |
4.5540 |
| C4 |
2.4347 |
3.5258 |
1.3251 |
|
1.4603 |
2.4464 |
2.6244 |
2.1043 |
1.0770 |
2.1690 |
2.7005 |
3.4271 |
| C5 |
3.8137 |
4.8133 |
2.4670 |
1.4603 |
|
1.3200 |
4.0846 |
2.7429 |
2.1657 |
1.0750 |
2.0941 |
2.0907 |
| C6 |
4.8799 |
5.9630 |
3.6655 |
2.4464 |
1.3200 |
| 4.9284 |
4.0552 |
2.6652 |
2.0777 |
1.0745 |
1.0727 |
| H7 |
1.0949 |
1.9815 |
2.1756 |
2.6244 |
4.0846 |
4.9284 |
| 3.1080 |
2.3451 |
4.6730 |
4.8127 |
5.9730 |
| H8 |
2.1765 |
2.6200 |
1.0743 |
2.1043 |
2.7429 |
4.0552 |
3.1080 |
| 3.0467 |
2.5354 |
4.6361 |
4.7726 |
| H9 |
2.6250 |
3.8090 |
2.0736 |
1.0770 |
2.1657 |
2.6652 |
2.3451 |
3.0467 |
| 3.0948 |
2.4692 |
3.7353 |
| H10 |
4.1656 |
4.9881 |
2.7010 |
2.1690 |
1.0750 |
2.0777 |
4.6730 |
2.5354 |
3.0948 |
| 3.0444 |
2.4172 |
| H11 |
5.0035 |
6.1595 |
4.0220 |
2.7005 |
2.0941 |
1.0745 |
4.8127 |
4.6361 |
2.4692 |
3.0444 |
| 1.8299 |
| H12 |
5.8540 |
6.8927 |
4.5540 |
3.4271 |
2.0907 |
1.0727 |
5.9730 |
4.7726 |
3.7353 |
2.4172 |
1.8299 |
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Maximum atom distance is 6.8927Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
121.047 |
|
O2 |
C1 |
C3 |
124.192 |
|
C3 |
C4 |
C5 |
124.602 |
|
C4 |
C5 |
C6 |
123.185 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
116.726 |
|
O2 |
C1 |
H7 |
120.589 |
|
C3 |
C1 |
H7 |
115.219 |
|
C3 |
C4 |
H9 |
119.005 |
|
C4 |
C3 |
H8 |
122.227 |
|
C4 |
C5 |
H10 |
116.822 |
|
C5 |
C4 |
H9 |
116.393 |
|
C5 |
C6 |
H11 |
121.637 |
|
C5 |
C6 |
H12 |
121.454 |
|
C6 |
C5 |
H10 |
119.993 |
|
H11 |
C6 |
H12 |
116.908 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.