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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
B97D3/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.0988 |
-1.5978 |
0.0000 |
|
-1.0239 |
-1.6468 |
0.0000 |
| O2 |
-1.0835 |
-2.8238 |
0.0000 |
|
-2.1534 |
-2.1239 |
0.0000 |
| C3 |
0.0968 |
-0.7487 |
0.0000 |
|
-0.7248 |
-0.2113 |
0.0000 |
| C4 |
0.0000 |
0.6078 |
0.0000 |
|
0.5569 |
0.2435 |
0.0000 |
| C5 |
1.1242 |
1.5199 |
0.0000 |
|
0.9424 |
1.6388 |
0.0000 |
| C6 |
0.9915 |
2.8648 |
0.0000 |
|
2.2278 |
2.0559 |
0.0000 |
| H7 |
-2.0673 |
-1.0308 |
0.0000 |
|
-0.1165 |
-2.3072 |
0.0000 |
| H8 |
1.0659 |
-1.2532 |
0.0000 |
|
-1.5752 |
0.4747 |
0.0000 |
| H9 |
-0.9994 |
1.0585 |
0.0000 |
|
1.3702 |
-0.4917 |
0.0000 |
| H10 |
2.1228 |
1.0739 |
0.0000 |
|
0.1337 |
2.3752 |
0.0000 |
| H11 |
0.0076 |
3.3386 |
0.0000 |
|
3.0560 |
1.3442 |
0.0000 |
| H12 |
1.8570 |
3.5271 |
0.0000 |
|
2.4880 |
3.1143 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2261 |
1.4663 |
2.4642 |
3.8291 |
4.9278 |
1.1223 |
2.1919 |
2.6582 |
4.1853 |
5.0589 |
5.9162 |
| O2 |
1.2261 |
| 2.3872 |
3.5986 |
4.8726 |
6.0552 |
2.0451 |
2.6621 |
3.8832 |
5.0470 |
6.2582 |
6.9986 |
| C3 |
1.4663 |
2.3872 |
|
1.3600 |
2.4905 |
3.7226 |
2.1824 |
1.0925 |
2.1137 |
2.7253 |
4.0883 |
4.6240 |
| C4 |
2.4642 |
3.5986 |
1.3600 |
|
1.4477 |
2.4651 |
2.6380 |
2.1446 |
1.0963 |
2.1734 |
2.7308 |
3.4599 |
| C5 |
3.8291 |
4.8726 |
2.4905 |
1.4477 |
|
1.3514 |
4.0856 |
2.7737 |
2.1731 |
1.0938 |
2.1341 |
2.1368 |
| C6 |
4.9278 |
6.0552 |
3.7226 |
2.4651 |
1.3514 |
| 4.9530 |
4.1186 |
2.6881 |
2.1183 |
1.0920 |
1.0899 |
| H7 |
1.1223 |
2.0451 |
2.1824 |
2.6380 |
4.0856 |
4.9530 |
| 3.1411 |
2.3465 |
4.6891 |
4.8371 |
6.0146 |
| H8 |
2.1919 |
2.6621 |
1.0925 |
2.1446 |
2.7737 |
4.1186 |
3.1411 |
| 3.0999 |
2.5559 |
4.7121 |
4.8453 |
| H9 |
2.6582 |
3.8832 |
2.1137 |
1.0963 |
2.1731 |
2.6881 |
2.3465 |
3.0999 |
| 3.1223 |
2.4926 |
3.7753 |
| H10 |
4.1853 |
5.0470 |
2.7253 |
2.1734 |
1.0938 |
2.1183 |
4.6891 |
2.5559 |
3.1223 |
| 3.0989 |
2.4676 |
| H11 |
5.0589 |
6.2582 |
4.0883 |
2.7308 |
2.1341 |
1.0920 |
4.8371 |
4.7121 |
2.4926 |
3.0989 |
| 1.8590 |
| H12 |
5.9162 |
6.9986 |
4.6240 |
3.4599 |
2.1368 |
1.0899 |
6.0146 |
4.8453 |
3.7753 |
2.4676 |
1.8590 |
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Maximum atom distance is 6.9986Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
121.302 |
|
O2 |
C1 |
C3 |
124.669 |
|
C3 |
C4 |
C5 |
124.976 |
|
C4 |
C5 |
C6 |
123.420 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
117.122 |
|
O2 |
C1 |
H7 |
121.055 |
|
C3 |
C1 |
H7 |
114.276 |
|
C3 |
C4 |
H9 |
118.354 |
|
C4 |
C3 |
H8 |
121.576 |
|
C4 |
C5 |
H10 |
116.878 |
|
C5 |
C4 |
H9 |
116.671 |
|
C5 |
C6 |
H11 |
121.351 |
|
C5 |
C6 |
H12 |
121.789 |
|
C6 |
C5 |
H10 |
119.702 |
|
H11 |
C6 |
H12 |
116.861 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.