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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
HF/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1281 |
-1.5786 |
0.0000 |
|
-0.9662 |
-1.6825 |
0.0000 |
| O2 |
-1.1133 |
-2.7674 |
0.0000 |
|
-2.0534 |
-2.1636 |
0.0000 |
| C3 |
0.0827 |
-0.7378 |
0.0000 |
|
-0.7053 |
-0.2317 |
0.0000 |
| C4 |
0.0000 |
0.5912 |
0.0000 |
|
0.5376 |
0.2459 |
0.0000 |
| C5 |
1.1498 |
1.4979 |
0.0000 |
|
0.8838 |
1.6687 |
0.0000 |
| C6 |
1.0344 |
2.8196 |
0.0000 |
|
2.1337 |
2.1137 |
0.0000 |
| H7 |
-2.0828 |
-1.0237 |
0.0000 |
|
-0.0645 |
-2.3199 |
0.0000 |
| H8 |
1.0332 |
-1.2576 |
0.0000 |
|
-1.5734 |
0.4164 |
0.0000 |
| H9 |
-0.9809 |
1.0579 |
0.0000 |
|
1.3701 |
-0.4519 |
0.0000 |
| H10 |
2.1325 |
1.0401 |
0.0000 |
|
0.0587 |
2.3719 |
0.0000 |
| H11 |
0.0659 |
3.3063 |
0.0000 |
|
2.9792 |
1.4354 |
0.0000 |
| H12 |
1.9053 |
3.4618 |
0.0000 |
|
2.3555 |
3.1727 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.1889 |
1.4741 |
2.4455 |
3.8279 |
4.9011 |
1.1042 |
2.1850 |
2.6406 |
4.1819 |
5.0287 |
5.8827 |
| O2 |
1.1889 |
| 2.3557 |
3.5383 |
4.8284 |
5.9856 |
1.9951 |
2.6243 |
3.8276 |
5.0032 |
6.1871 |
6.9220 |
| C3 |
1.4741 |
2.3557 |
|
1.3316 |
2.4773 |
3.6826 |
2.1843 |
1.0834 |
2.0871 |
2.7134 |
4.0441 |
4.5781 |
| C4 |
2.4455 |
3.5383 |
1.3316 |
|
1.4642 |
2.4568 |
2.6355 |
2.1179 |
1.0863 |
2.1792 |
2.7159 |
3.4454 |
| C5 |
3.8279 |
4.8284 |
2.4773 |
1.4642 |
|
1.3268 |
4.0997 |
2.7579 |
2.1756 |
1.0841 |
2.1083 |
2.1043 |
| C6 |
4.9011 |
5.9856 |
3.6826 |
2.4568 |
1.3268 |
| 4.9486 |
4.0772 |
2.6768 |
2.0911 |
1.0839 |
1.0820 |
| H7 |
1.1042 |
1.9951 |
2.1843 |
2.6355 |
4.0997 |
4.9486 |
| 3.1248 |
2.3553 |
4.6934 |
4.8338 |
6.0021 |
| H8 |
2.1850 |
2.6243 |
1.0834 |
2.1179 |
2.7579 |
4.0772 |
3.1248 |
| 3.0689 |
2.5471 |
4.6653 |
4.7993 |
| H9 |
2.6406 |
3.8276 |
2.0871 |
1.0863 |
2.1756 |
2.6768 |
2.3553 |
3.0689 |
| 3.1134 |
2.4801 |
3.7561 |
| H10 |
4.1819 |
5.0032 |
2.7134 |
2.1792 |
1.0841 |
2.0911 |
4.6934 |
2.5471 |
3.1134 |
| 3.0670 |
2.4324 |
| H11 |
5.0287 |
6.1871 |
4.0441 |
2.7159 |
2.1083 |
1.0839 |
4.8338 |
4.6653 |
2.4801 |
3.0670 |
| 1.8459 |
| H12 |
5.8827 |
6.9220 |
4.5781 |
3.4454 |
2.1043 |
1.0820 |
6.0021 |
4.7993 |
3.7561 |
2.4324 |
1.8459 |
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Maximum atom distance is 6.9220Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
121.217 |
|
O2 |
C1 |
C3 |
124.063 |
|
C3 |
C4 |
C5 |
124.698 |
|
C4 |
C5 |
C6 |
123.272 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
116.553 |
|
O2 |
C1 |
H7 |
120.877 |
|
C3 |
C1 |
H7 |
115.060 |
|
C3 |
C4 |
H9 |
119.006 |
|
C4 |
C3 |
H8 |
122.231 |
|
C4 |
C5 |
H10 |
116.763 |
|
C5 |
C4 |
H9 |
116.296 |
|
C5 |
C6 |
H11 |
121.664 |
|
C5 |
C6 |
H12 |
121.421 |
|
C6 |
C5 |
H10 |
119.966 |
|
H11 |
C6 |
H12 |
116.915 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.