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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
B3LYP/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1014 |
-1.5864 |
0.0000 |
|
-1.0145 |
-1.6433 |
0.0000 |
| O2 |
-1.0857 |
-2.7989 |
0.0000 |
|
-2.1324 |
-2.1131 |
0.0000 |
| C3 |
0.0924 |
-0.7413 |
0.0000 |
|
-0.7165 |
-0.2113 |
0.0000 |
| C4 |
0.0000 |
0.6004 |
0.0000 |
|
0.5505 |
0.2398 |
0.0000 |
| C5 |
1.1250 |
1.5103 |
0.0000 |
|
0.9354 |
1.6345 |
0.0000 |
| C6 |
0.9987 |
2.8413 |
0.0000 |
|
2.2061 |
2.0503 |
0.0000 |
| H7 |
-2.0655 |
-1.0339 |
0.0000 |
|
-0.1231 |
-2.3065 |
0.0000 |
| H8 |
1.0511 |
-1.2497 |
0.0000 |
|
-1.5655 |
0.4646 |
0.0000 |
| H9 |
-0.9906 |
1.0521 |
0.0000 |
|
1.3602 |
-0.4880 |
0.0000 |
| H10 |
2.1155 |
1.0646 |
0.0000 |
|
0.1312 |
2.3646 |
0.0000 |
| H11 |
0.0248 |
3.3182 |
0.0000 |
|
3.0322 |
1.3479 |
0.0000 |
| H12 |
1.8622 |
3.4936 |
0.0000 |
|
2.4592 |
3.1024 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2126 |
1.4626 |
2.4485 |
3.8139 |
4.9005 |
1.1112 |
2.1787 |
2.6408 |
4.1685 |
5.0322 |
5.8812 |
| O2 |
1.2126 |
| 2.3710 |
3.5685 |
4.8431 |
6.0131 |
2.0187 |
2.6393 |
3.8522 |
5.0174 |
6.2170 |
6.9488 |
| C3 |
1.4626 |
2.3710 |
|
1.3449 |
2.4770 |
3.6955 |
2.1776 |
1.0852 |
2.0950 |
2.7119 |
4.0600 |
4.5898 |
| C4 |
2.4485 |
3.5685 |
1.3449 |
|
1.4469 |
2.4534 |
2.6339 |
2.1279 |
1.0887 |
2.1658 |
2.7179 |
3.4407 |
| C5 |
3.8139 |
4.8431 |
2.4770 |
1.4469 |
|
1.3370 |
4.0807 |
2.7610 |
2.1647 |
1.0862 |
2.1163 |
2.1159 |
| C6 |
4.9005 |
6.0131 |
3.6955 |
2.4534 |
1.3370 |
| 4.9403 |
4.0914 |
2.6756 |
2.0986 |
1.0844 |
1.0822 |
| H7 |
1.1112 |
2.0187 |
2.1776 |
2.6339 |
4.0807 |
4.9403 |
| 3.1241 |
2.3467 |
4.6781 |
4.8281 |
5.9938 |
| H8 |
2.1787 |
2.6393 |
1.0852 |
2.1279 |
2.7610 |
4.0914 |
3.1241 |
| 3.0769 |
2.5473 |
4.6817 |
4.8121 |
| H9 |
2.6408 |
3.8522 |
2.0950 |
1.0887 |
2.1647 |
2.6756 |
2.3467 |
3.0769 |
| 3.1062 |
2.4832 |
3.7549 |
| H10 |
4.1685 |
5.0174 |
2.7119 |
2.1658 |
1.0862 |
2.0986 |
4.6781 |
2.5473 |
3.1062 |
| 3.0740 |
2.4421 |
| H11 |
5.0322 |
6.2170 |
4.0600 |
2.7179 |
2.1163 |
1.0844 |
4.8281 |
4.6817 |
2.4832 |
3.0740 |
| 1.8458 |
| H12 |
5.8812 |
6.9488 |
4.5898 |
3.4407 |
2.1159 |
1.0822 |
5.9938 |
4.8121 |
3.7549 |
2.4421 |
1.8458 |
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Maximum atom distance is 6.9488Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
121.357 |
|
O2 |
C1 |
C3 |
124.554 |
|
C3 |
C4 |
C5 |
125.027 |
|
C4 |
C5 |
C6 |
123.546 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
116.768 |
|
O2 |
C1 |
H7 |
120.555 |
|
C3 |
C1 |
H7 |
114.891 |
|
C3 |
C4 |
H9 |
118.449 |
|
C4 |
C3 |
H8 |
121.875 |
|
C4 |
C5 |
H10 |
116.811 |
|
C5 |
C4 |
H9 |
116.524 |
|
C5 |
C6 |
H11 |
121.506 |
|
C5 |
C6 |
H12 |
121.646 |
|
C6 |
C5 |
H10 |
119.644 |
|
H11 |
C6 |
H12 |
116.848 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.