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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
B97D3/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1045 |
-1.5931 |
0.0000 |
|
-1.0256 |
-1.6451 |
0.0000 |
| O2 |
-1.0923 |
-2.8224 |
0.0000 |
|
-2.1591 |
-2.1206 |
0.0000 |
| C3 |
0.0935 |
-0.7496 |
0.0000 |
|
-0.7254 |
-0.2110 |
0.0000 |
| C4 |
0.0000 |
0.6092 |
0.0000 |
|
0.5594 |
0.2412 |
0.0000 |
| C5 |
1.1295 |
1.5163 |
0.0000 |
|
0.9451 |
1.6376 |
0.0000 |
| C6 |
1.0029 |
2.8638 |
0.0000 |
|
2.2325 |
2.0549 |
0.0000 |
| H7 |
-2.0737 |
-1.0333 |
0.0000 |
|
-0.1276 |
-2.3133 |
0.0000 |
| H8 |
1.0605 |
-1.2566 |
0.0000 |
|
-1.5738 |
0.4762 |
0.0000 |
| H9 |
-0.9972 |
1.0629 |
0.0000 |
|
1.3709 |
-0.4948 |
0.0000 |
| H10 |
2.1259 |
1.0670 |
0.0000 |
|
0.1379 |
2.3746 |
0.0000 |
| H11 |
0.0215 |
3.3408 |
0.0000 |
|
3.0592 |
1.3427 |
0.0000 |
| H12 |
1.8728 |
3.5188 |
0.0000 |
|
2.4896 |
3.1131 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2293 |
1.4651 |
2.4638 |
3.8288 |
4.9300 |
1.1193 |
2.1910 |
2.6582 |
4.1847 |
5.0608 |
5.9158 |
| O2 |
1.2293 |
| 2.3879 |
3.6012 |
4.8745 |
6.0599 |
2.0406 |
2.6620 |
3.8864 |
5.0481 |
6.2630 |
7.0002 |
| C3 |
1.4651 |
2.3879 |
|
1.3620 |
2.4916 |
3.7261 |
2.1856 |
1.0919 |
2.1154 |
2.7260 |
4.0911 |
4.6245 |
| C4 |
2.4638 |
3.6012 |
1.3620 |
|
1.4487 |
2.4676 |
2.6453 |
2.1461 |
1.0956 |
2.1746 |
2.7317 |
3.4603 |
| C5 |
3.8288 |
4.8745 |
2.4916 |
1.4487 |
|
1.3534 |
4.0940 |
2.7738 |
2.1745 |
1.0930 |
2.1346 |
2.1360 |
| C6 |
4.9300 |
6.0599 |
3.7261 |
2.4676 |
1.3534 |
| 4.9651 |
4.1208 |
2.6914 |
2.1189 |
1.0912 |
1.0889 |
| H7 |
1.1193 |
2.0406 |
2.1856 |
2.6453 |
4.0940 |
4.9651 |
| 3.1422 |
2.3564 |
4.6955 |
4.8500 |
6.0246 |
| H8 |
2.1910 |
2.6620 |
1.0919 |
2.1461 |
2.7738 |
4.1208 |
3.1422 |
| 3.1007 |
2.5562 |
4.7134 |
4.8440 |
| H9 |
2.6582 |
3.8864 |
2.1154 |
1.0956 |
2.1745 |
2.6914 |
2.3564 |
3.1007 |
| 3.1231 |
2.4953 |
3.7774 |
| H10 |
4.1847 |
5.0481 |
2.7260 |
2.1746 |
1.0930 |
2.1189 |
4.6955 |
2.5562 |
3.1231 |
| 3.0982 |
2.4649 |
| H11 |
5.0608 |
6.2630 |
4.0911 |
2.7317 |
2.1346 |
1.0912 |
4.8500 |
4.7134 |
2.4953 |
3.0982 |
| 1.8598 |
| H12 |
5.9158 |
7.0002 |
4.6245 |
3.4603 |
2.1360 |
1.0889 |
6.0246 |
4.8440 |
3.7774 |
2.4649 |
1.8598 |
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Maximum atom distance is 7.0002Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
121.216 |
|
O2 |
C1 |
C3 |
124.582 |
|
C3 |
C4 |
C5 |
124.834 |
|
C4 |
C5 |
C6 |
123.402 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
117.185 |
|
O2 |
C1 |
H7 |
120.582 |
|
C3 |
C1 |
H7 |
114.835 |
|
C3 |
C4 |
H9 |
118.400 |
|
C4 |
C3 |
H8 |
121.599 |
|
C4 |
C5 |
H10 |
116.958 |
|
C5 |
C4 |
H9 |
116.765 |
|
C5 |
C6 |
H11 |
121.290 |
|
C5 |
C6 |
H12 |
121.613 |
|
C6 |
C5 |
H10 |
119.640 |
|
H11 |
C6 |
H12 |
117.096 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.