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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
wB97X-D/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1039 |
-1.5864 |
0.0000 |
|
-1.0122 |
-1.6465 |
0.0000 |
| O2 |
-1.0901 |
-2.7978 |
0.0000 |
|
-2.1280 |
-2.1184 |
0.0000 |
| C3 |
0.0986 |
-0.7423 |
0.0000 |
|
-0.7198 |
-0.2066 |
0.0000 |
| C4 |
0.0000 |
0.5966 |
0.0000 |
|
0.5467 |
0.2387 |
0.0000 |
| C5 |
1.1317 |
1.5122 |
0.0000 |
|
0.9331 |
1.6422 |
0.0000 |
| C6 |
0.9947 |
2.8413 |
0.0000 |
|
2.2060 |
2.0484 |
0.0000 |
| H7 |
-2.0660 |
-1.0267 |
0.0000 |
|
-0.1143 |
-2.3042 |
0.0000 |
| H8 |
1.0600 |
-1.2506 |
0.0000 |
|
-1.5702 |
0.4711 |
0.0000 |
| H9 |
-0.9924 |
1.0510 |
0.0000 |
|
1.3603 |
-0.4890 |
0.0000 |
| H10 |
2.1244 |
1.0660 |
0.0000 |
|
0.1270 |
2.3734 |
0.0000 |
| H11 |
0.0140 |
3.3110 |
0.0000 |
|
3.0288 |
1.3376 |
0.0000 |
| H12 |
1.8545 |
3.5034 |
0.0000 |
|
2.4688 |
3.1013 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2115 |
1.4692 |
2.4462 |
3.8209 |
4.8999 |
1.1130 |
2.1898 |
2.6398 |
4.1782 |
5.0234 |
5.8872 |
| O2 |
1.2115 |
| 2.3745 |
3.5651 |
4.8490 |
6.0121 |
2.0222 |
2.6489 |
3.8501 |
5.0261 |
6.2078 |
6.9553 |
| C3 |
1.4692 |
2.3745 |
|
1.3425 |
2.4799 |
3.6939 |
2.1832 |
1.0875 |
2.0992 |
2.7154 |
4.0542 |
4.5945 |
| C4 |
2.4462 |
3.5651 |
1.3425 |
|
1.4557 |
2.4553 |
2.6274 |
2.1297 |
1.0915 |
2.1756 |
2.7145 |
3.4480 |
| C5 |
3.8209 |
4.8490 |
2.4799 |
1.4557 |
|
1.3361 |
4.0830 |
2.7637 |
2.1736 |
1.0884 |
2.1177 |
2.1184 |
| C6 |
4.8999 |
6.0121 |
3.6939 |
2.4553 |
1.3361 |
| 4.9325 |
4.0924 |
2.6747 |
2.1042 |
1.0874 |
1.0852 |
| H7 |
1.1130 |
2.0222 |
2.1832 |
2.6274 |
4.0830 |
4.9325 |
| 3.1340 |
2.3387 |
4.6838 |
4.8106 |
5.9910 |
| H8 |
2.1898 |
2.6489 |
1.0875 |
2.1297 |
2.7637 |
4.0924 |
3.1340 |
| 3.0838 |
2.5494 |
4.6800 |
4.8199 |
| H9 |
2.6398 |
3.8501 |
2.0992 |
1.0915 |
2.1736 |
2.6747 |
2.3387 |
3.0838 |
| 3.1168 |
2.4740 |
3.7576 |
| H10 |
4.1782 |
5.0261 |
2.7154 |
2.1756 |
1.0884 |
2.1042 |
4.6838 |
2.5494 |
3.1168 |
| 3.0812 |
2.4523 |
| H11 |
5.0234 |
6.2078 |
4.0542 |
2.7145 |
2.1177 |
1.0874 |
4.8106 |
4.6800 |
2.4740 |
3.0812 |
| 1.8505 |
| H12 |
5.8872 |
6.9553 |
4.5945 |
3.4480 |
2.1184 |
1.0852 |
5.9910 |
4.8199 |
3.7576 |
2.4523 |
1.8505 |
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Maximum atom distance is 6.9553Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
120.853 |
|
O2 |
C1 |
C3 |
124.411 |
|
C3 |
C4 |
C5 |
124.763 |
|
C4 |
C5 |
C6 |
123.093 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
117.069 |
|
O2 |
C1 |
H7 |
120.846 |
|
C3 |
C1 |
H7 |
114.743 |
|
C3 |
C4 |
H9 |
118.817 |
|
C4 |
C3 |
H8 |
122.078 |
|
C4 |
C5 |
H10 |
116.819 |
|
C5 |
C4 |
H9 |
116.420 |
|
C5 |
C6 |
H11 |
121.476 |
|
C5 |
C6 |
H12 |
121.717 |
|
C6 |
C5 |
H10 |
120.088 |
|
H11 |
C6 |
H12 |
116.807 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.