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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/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1014 |
-1.5816 |
0.0000 |
|
-1.0084 |
-1.6424 |
0.0000 |
| O2 |
-1.0866 |
-2.8084 |
0.0000 |
|
-2.1386 |
-2.1200 |
0.0000 |
| C3 |
0.0987 |
-0.7437 |
0.0000 |
|
-0.7210 |
-0.2073 |
0.0000 |
| C4 |
0.0000 |
0.6021 |
0.0000 |
|
0.5517 |
0.2410 |
0.0000 |
| C5 |
1.1290 |
1.5104 |
0.0000 |
|
0.9322 |
1.6392 |
0.0000 |
| C6 |
0.9910 |
2.8468 |
0.0000 |
|
2.2120 |
2.0477 |
0.0000 |
| H7 |
-2.0570 |
-1.0236 |
0.0000 |
|
-0.1146 |
-2.2947 |
0.0000 |
| H8 |
1.0574 |
-1.2465 |
0.0000 |
|
-1.5656 |
0.4701 |
0.0000 |
| H9 |
-0.9902 |
1.0501 |
0.0000 |
|
1.3587 |
-0.4871 |
0.0000 |
| H10 |
2.1194 |
1.0707 |
0.0000 |
|
0.1328 |
2.3708 |
0.0000 |
| H11 |
0.0133 |
3.3082 |
0.0000 |
|
3.0263 |
1.3364 |
0.0000 |
| H12 |
1.8467 |
3.5043 |
0.0000 |
|
2.4720 |
3.0951 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2270 |
1.4636 |
2.4457 |
3.8125 |
4.8978 |
1.1065 |
2.1847 |
2.6340 |
4.1723 |
5.0152 |
5.8785 |
| O2 |
1.2270 |
| 2.3808 |
3.5794 |
4.8540 |
6.0248 |
2.0316 |
2.6527 |
3.8597 |
5.0325 |
6.2147 |
6.9609 |
| C3 |
1.4636 |
2.3808 |
|
1.3494 |
2.4784 |
3.6997 |
2.1738 |
1.0826 |
2.0984 |
2.7158 |
4.0528 |
4.5936 |
| C4 |
2.4457 |
3.5794 |
1.3494 |
|
1.4491 |
2.4537 |
2.6218 |
2.1296 |
1.0869 |
2.1706 |
2.7062 |
3.4399 |
| C5 |
3.8125 |
4.8540 |
2.4784 |
1.4491 |
|
1.3434 |
4.0709 |
2.7578 |
2.1687 |
1.0835 |
2.1159 |
2.1191 |
| C6 |
4.8978 |
6.0248 |
3.6997 |
2.4537 |
1.3434 |
| 4.9265 |
4.0938 |
2.6746 |
2.1041 |
1.0812 |
1.0791 |
| H7 |
1.1065 |
2.0316 |
2.1738 |
2.6218 |
4.0709 |
4.9265 |
| 3.1224 |
2.3320 |
4.6721 |
4.8011 |
5.9783 |
| H8 |
2.1847 |
2.6527 |
1.0826 |
2.1296 |
2.7578 |
4.0938 |
3.1224 |
| 3.0769 |
2.5490 |
4.6729 |
4.8159 |
| H9 |
2.6340 |
3.8597 |
2.0984 |
1.0869 |
2.1687 |
2.6746 |
2.3320 |
3.0769 |
| 3.1097 |
2.4711 |
3.7512 |
| H10 |
4.1723 |
5.0325 |
2.7158 |
2.1706 |
1.0835 |
2.1041 |
4.6721 |
2.5490 |
3.1097 |
| 3.0728 |
2.4488 |
| H11 |
5.0152 |
6.2147 |
4.0528 |
2.7062 |
2.1159 |
1.0812 |
4.8011 |
4.6729 |
2.4711 |
3.0728 |
| 1.8439 |
| H12 |
5.8785 |
6.9609 |
4.5936 |
3.4399 |
2.1191 |
1.0791 |
5.9783 |
4.8159 |
3.7512 |
2.4488 |
1.8439 |
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Maximum atom distance is 6.9609Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
120.728 |
|
O2 |
C1 |
C3 |
124.230 |
|
C3 |
C4 |
C5 |
124.625 |
|
C4 |
C5 |
C6 |
122.923 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
117.407 |
|
O2 |
C1 |
H7 |
120.973 |
|
C3 |
C1 |
H7 |
114.797 |
|
C3 |
C4 |
H9 |
118.536 |
|
C4 |
C3 |
H8 |
121.865 |
|
C4 |
C5 |
H10 |
117.242 |
|
C5 |
C4 |
H9 |
116.839 |
|
C5 |
C6 |
H11 |
121.160 |
|
C5 |
C6 |
H12 |
121.644 |
|
C6 |
C5 |
H10 |
119.835 |
|
H11 |
C6 |
H12 |
117.196 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.