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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
QCISD/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1188 |
-1.5817 |
0.0000 |
|
-0.9881 |
-1.6665 |
0.0000 |
| O2 |
-1.1065 |
-2.7952 |
0.0000 |
|
-2.1012 |
-2.1499 |
0.0000 |
| C3 |
0.0918 |
-0.7407 |
0.0000 |
|
-0.7138 |
-0.2182 |
0.0000 |
| C4 |
0.0000 |
0.5991 |
0.0000 |
|
0.5470 |
0.2443 |
0.0000 |
| C5 |
1.1444 |
1.5057 |
0.0000 |
|
0.9083 |
1.6589 |
0.0000 |
| C6 |
1.0178 |
2.8386 |
0.0000 |
|
2.1770 |
2.0867 |
0.0000 |
| H7 |
-2.0759 |
-1.0248 |
0.0000 |
|
-0.0894 |
-2.3134 |
0.0000 |
| H8 |
1.0472 |
-1.2546 |
0.0000 |
|
-1.5725 |
0.4447 |
0.0000 |
| H9 |
-0.9864 |
1.0595 |
0.0000 |
|
1.3696 |
-0.4688 |
0.0000 |
| H10 |
2.1310 |
1.0526 |
0.0000 |
|
0.0922 |
2.3750 |
0.0000 |
| H11 |
0.0429 |
3.3130 |
0.0000 |
|
3.0077 |
1.3899 |
0.0000 |
| H12 |
1.8819 |
3.4897 |
0.0000 |
|
2.4192 |
3.1412 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2136 |
1.4741 |
2.4510 |
3.8281 |
4.9095 |
1.1073 |
2.1906 |
2.6445 |
4.1834 |
5.0307 |
5.8926 |
| O2 |
1.2136 |
| 2.3784 |
3.5701 |
4.8543 |
6.0209 |
2.0184 |
2.6479 |
3.8565 |
5.0286 |
6.2154 |
6.9591 |
| C3 |
1.4741 |
2.3784 |
|
1.3430 |
2.4808 |
3.6971 |
2.1863 |
1.0848 |
2.0984 |
2.7156 |
4.0540 |
4.5935 |
| C4 |
2.4510 |
3.5701 |
1.3430 |
|
1.4600 |
2.4599 |
2.6356 |
2.1290 |
1.0886 |
2.1788 |
2.7143 |
3.4492 |
| C5 |
3.8281 |
4.8543 |
2.4808 |
1.4600 |
|
1.3389 |
4.0956 |
2.7620 |
2.1771 |
1.0857 |
2.1166 |
2.1166 |
| C6 |
4.9095 |
6.0209 |
3.6971 |
2.4599 |
1.3389 |
| 4.9494 |
4.0933 |
2.6799 |
2.1046 |
1.0842 |
1.0820 |
| H7 |
1.1073 |
2.0184 |
2.1863 |
2.6356 |
4.0956 |
4.9494 |
| 3.1315 |
2.3519 |
4.6919 |
4.8276 |
6.0038 |
| H8 |
2.1906 |
2.6479 |
1.0848 |
2.1290 |
2.7620 |
4.0933 |
3.1315 |
| 3.0807 |
2.5491 |
4.6767 |
4.8171 |
| H9 |
2.6445 |
3.8565 |
2.0984 |
1.0886 |
2.1771 |
2.6799 |
2.3519 |
3.0807 |
| 3.1175 |
2.4775 |
3.7594 |
| H10 |
4.1834 |
5.0286 |
2.7156 |
2.1788 |
1.0857 |
2.1046 |
4.6919 |
2.5491 |
3.1175 |
| 3.0774 |
2.4498 |
| H11 |
5.0307 |
6.2154 |
4.0540 |
2.7143 |
2.1166 |
1.0842 |
4.8276 |
4.6767 |
2.4775 |
3.0774 |
| 1.8475 |
| H12 |
5.8926 |
6.9591 |
4.5935 |
3.4492 |
2.1166 |
1.0820 |
6.0038 |
4.8171 |
3.7594 |
2.4498 |
1.8475 |
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Maximum atom distance is 6.9591Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
120.866 |
|
O2 |
C1 |
C3 |
124.201 |
|
C3 |
C4 |
C5 |
124.466 |
|
C4 |
C5 |
C6 |
122.957 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
116.939 |
|
O2 |
C1 |
H7 |
120.776 |
|
C3 |
C1 |
H7 |
115.023 |
|
C3 |
C4 |
H9 |
118.939 |
|
C4 |
C3 |
H8 |
122.195 |
|
C4 |
C5 |
H10 |
116.944 |
|
C5 |
C4 |
H9 |
116.595 |
|
C5 |
C6 |
H11 |
121.379 |
|
C5 |
C6 |
H12 |
121.566 |
|
C6 |
C5 |
H10 |
120.098 |
|
H11 |
C6 |
H12 |
117.055 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.