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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
CCD/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1148 |
-1.5802 |
0.0000 |
|
-0.9823 |
-1.6658 |
0.0000 |
| O2 |
-1.1034 |
-2.7855 |
0.0000 |
|
-2.0858 |
-2.1508 |
0.0000 |
| C3 |
0.0942 |
-0.7401 |
0.0000 |
|
-0.7134 |
-0.2183 |
0.0000 |
| C4 |
0.0000 |
0.5955 |
0.0000 |
|
0.5428 |
0.2448 |
0.0000 |
| C5 |
1.1405 |
1.5034 |
0.0000 |
|
0.9018 |
1.6576 |
0.0000 |
| C6 |
1.0125 |
2.8326 |
0.0000 |
|
2.1660 |
2.0873 |
0.0000 |
| H7 |
-2.0680 |
-1.0216 |
0.0000 |
|
-0.0813 |
-2.3051 |
0.0000 |
| H8 |
1.0491 |
-1.2493 |
0.0000 |
|
-1.5701 |
0.4429 |
0.0000 |
| H9 |
-0.9859 |
1.0504 |
0.0000 |
|
1.3628 |
-0.4670 |
0.0000 |
| H10 |
2.1258 |
1.0535 |
0.0000 |
|
0.0866 |
2.3709 |
0.0000 |
| H11 |
0.0371 |
3.3013 |
0.0000 |
|
2.9943 |
1.3908 |
0.0000 |
| H12 |
1.8747 |
3.4831 |
0.0000 |
|
2.4046 |
3.1407 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2054 |
1.4723 |
2.4447 |
3.8204 |
4.8988 |
1.1048 |
2.1891 |
2.6338 |
4.1759 |
5.0156 |
5.8800 |
| O2 |
1.2054 |
| 2.3702 |
3.5565 |
4.8404 |
6.0033 |
2.0104 |
2.6445 |
3.8377 |
5.0166 |
6.1928 |
6.9400 |
| C3 |
1.4723 |
2.3702 |
|
1.3389 |
2.4755 |
3.6888 |
2.1804 |
1.0822 |
2.0911 |
2.7100 |
4.0419 |
4.5831 |
| C4 |
2.4447 |
3.5565 |
1.3389 |
|
1.4577 |
2.4556 |
2.6252 |
2.1222 |
1.0858 |
2.1746 |
2.7061 |
3.4428 |
| C5 |
3.8204 |
4.8404 |
2.4755 |
1.4577 |
|
1.3353 |
4.0829 |
2.7542 |
2.1740 |
1.0831 |
2.1095 |
2.1114 |
| C6 |
4.8988 |
6.0033 |
3.6888 |
2.4556 |
1.3353 |
| 4.9340 |
4.0820 |
2.6776 |
2.0986 |
1.0822 |
1.0800 |
| H7 |
1.1048 |
2.0104 |
2.1804 |
2.6252 |
4.0829 |
4.9340 |
| 3.1254 |
2.3376 |
4.6791 |
4.8083 |
5.9864 |
| H8 |
2.1891 |
2.6445 |
1.0822 |
2.1222 |
2.7542 |
4.0820 |
3.1254 |
| 3.0708 |
2.5421 |
4.6618 |
4.8038 |
| H9 |
2.6338 |
3.8377 |
2.0911 |
1.0858 |
2.1740 |
2.6776 |
2.3376 |
3.0708 |
| 3.1116 |
2.4725 |
3.7551 |
| H10 |
4.1759 |
5.0166 |
2.7100 |
2.1746 |
1.0831 |
2.0986 |
4.6791 |
2.5421 |
3.1116 |
| 3.0684 |
2.4425 |
| H11 |
5.0156 |
6.1928 |
4.0419 |
2.7061 |
2.1095 |
1.0822 |
4.8083 |
4.6618 |
2.4725 |
3.0684 |
| 1.8465 |
| H12 |
5.8800 |
6.9400 |
4.5831 |
3.4428 |
2.1114 |
1.0800 |
5.9864 |
4.8038 |
3.7551 |
2.4425 |
1.8465 |
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Maximum atom distance is 6.9400Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
120.759 |
|
O2 |
C1 |
C3 |
124.252 |
|
C3 |
C4 |
C5 |
124.488 |
|
C4 |
C5 |
C6 |
123.025 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
117.139 |
|
O2 |
C1 |
H7 |
120.916 |
|
C3 |
C1 |
H7 |
114.833 |
|
C3 |
C4 |
H9 |
118.807 |
|
C4 |
C3 |
H8 |
122.103 |
|
C4 |
C5 |
H10 |
116.935 |
|
C5 |
C4 |
H9 |
116.705 |
|
C5 |
C6 |
H11 |
121.168 |
|
C5 |
C6 |
H12 |
121.534 |
|
C6 |
C5 |
H10 |
120.040 |
|
H11 |
C6 |
H12 |
117.297 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.