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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
B97D3/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.0942 |
-1.5913 |
0.0000 |
|
-1.0139 |
-1.6436 |
0.0000 |
| O2 |
-1.0816 |
-2.8097 |
0.0000 |
|
-2.1337 |
-2.1241 |
0.0000 |
| C3 |
0.0980 |
-0.7456 |
0.0000 |
|
-0.7217 |
-0.2115 |
0.0000 |
| C4 |
0.0000 |
0.6043 |
0.0000 |
|
0.5528 |
0.2440 |
0.0000 |
| C5 |
1.1205 |
1.5139 |
0.0000 |
|
0.9324 |
1.6364 |
0.0000 |
| C6 |
0.9879 |
2.8522 |
0.0000 |
|
2.2103 |
2.0556 |
0.0000 |
| H7 |
-2.0607 |
-1.0297 |
0.0000 |
|
-0.1098 |
-2.3010 |
0.0000 |
| H8 |
1.0637 |
-1.2477 |
0.0000 |
|
-1.5710 |
0.4693 |
0.0000 |
| H9 |
-0.9965 |
1.0514 |
0.0000 |
|
1.3642 |
-0.4870 |
0.0000 |
| H10 |
2.1157 |
1.0701 |
0.0000 |
|
0.1246 |
2.3676 |
0.0000 |
| H11 |
0.0072 |
3.3221 |
0.0000 |
|
3.0362 |
1.3481 |
0.0000 |
| H12 |
1.8503 |
3.5112 |
0.0000 |
|
2.4650 |
3.1106 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2185 |
1.4617 |
2.4532 |
3.8141 |
4.9071 |
1.1178 |
2.1851 |
2.6445 |
4.1697 |
5.0353 |
5.8912 |
| O2 |
1.2185 |
| 2.3774 |
3.5813 |
4.8521 |
6.0283 |
2.0315 |
2.6537 |
3.8620 |
5.0275 |
6.2277 |
6.9678 |
| C3 |
1.4617 |
2.3774 |
|
1.3534 |
2.4801 |
3.7062 |
2.1773 |
1.0885 |
2.1040 |
2.7144 |
4.0687 |
4.6034 |
| C4 |
2.4532 |
3.5813 |
1.3534 |
|
1.4432 |
2.4554 |
2.6299 |
2.1358 |
1.0922 |
2.1663 |
2.7178 |
3.4458 |
| C5 |
3.8141 |
4.8521 |
2.4801 |
1.4432 |
|
1.3448 |
4.0731 |
2.7622 |
2.1669 |
1.0896 |
2.1235 |
2.1265 |
| C6 |
4.9071 |
6.0283 |
3.7062 |
2.4554 |
1.3448 |
| 4.9359 |
4.1006 |
2.6797 |
2.1089 |
1.0875 |
1.0854 |
| H7 |
1.1178 |
2.0315 |
2.1773 |
2.6299 |
4.0731 |
4.9359 |
| 3.1321 |
2.3374 |
4.6746 |
4.8181 |
5.9930 |
| H8 |
2.1851 |
2.6537 |
1.0885 |
2.1358 |
2.7622 |
4.1006 |
3.1321 |
| 3.0871 |
2.5454 |
4.6904 |
4.8235 |
| H9 |
2.6445 |
3.8620 |
2.1040 |
1.0922 |
2.1669 |
2.6797 |
2.3374 |
3.0871 |
| 3.1122 |
2.4826 |
3.7623 |
| H10 |
4.1697 |
5.0275 |
2.7144 |
2.1663 |
1.0896 |
2.1089 |
4.6746 |
2.5454 |
3.1122 |
| 3.0850 |
2.4555 |
| H11 |
5.0353 |
6.2277 |
4.0687 |
2.7178 |
2.1235 |
1.0875 |
4.8181 |
4.6904 |
2.4826 |
3.0850 |
| 1.8528 |
| H12 |
5.8912 |
6.9678 |
4.6034 |
3.4458 |
2.1265 |
1.0854 |
5.9930 |
4.8235 |
3.7623 |
2.4555 |
1.8528 |
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Maximum atom distance is 6.9678Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
121.201 |
|
O2 |
C1 |
C3 |
124.757 |
|
C3 |
C4 |
C5 |
124.917 |
|
C4 |
C5 |
C6 |
123.410 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
117.177 |
|
O2 |
C1 |
H7 |
120.753 |
|
C3 |
C1 |
H7 |
114.489 |
|
C3 |
C4 |
H9 |
118.315 |
|
C4 |
C3 |
H8 |
121.622 |
|
C4 |
C5 |
H10 |
116.901 |
|
C5 |
C4 |
H9 |
116.768 |
|
C5 |
C6 |
H11 |
121.257 |
|
C5 |
C6 |
H12 |
121.735 |
|
C6 |
C5 |
H10 |
119.689 |
|
H11 |
C6 |
H12 |
117.008 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.