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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
B2PLYP=FULLultrafine/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1044 |
-1.5893 |
0.0000 |
|
-1.0200 |
-1.6448 |
0.0000 |
| O2 |
-1.0882 |
-2.8031 |
0.0000 |
|
-2.1404 |
-2.1120 |
0.0000 |
| C3 |
0.0934 |
-0.7431 |
0.0000 |
|
-0.7190 |
-0.2094 |
0.0000 |
| C4 |
0.0000 |
0.6016 |
0.0000 |
|
0.5522 |
0.2389 |
0.0000 |
| C5 |
1.1291 |
1.5119 |
0.0000 |
|
0.9392 |
1.6367 |
0.0000 |
| C6 |
0.9995 |
2.8468 |
0.0000 |
|
2.2157 |
2.0479 |
0.0000 |
| H7 |
-2.0675 |
-1.0347 |
0.0000 |
|
-0.1285 |
-2.3084 |
0.0000 |
| H8 |
1.0523 |
-1.2531 |
0.0000 |
|
-1.5679 |
0.4681 |
0.0000 |
| H9 |
-0.9914 |
1.0538 |
0.0000 |
|
1.3608 |
-0.4913 |
0.0000 |
| H10 |
2.1211 |
1.0679 |
0.0000 |
|
0.1377 |
2.3707 |
0.0000 |
| H11 |
0.0240 |
3.3214 |
0.0000 |
|
3.0387 |
1.3411 |
0.0000 |
| H12 |
1.8617 |
3.5017 |
0.0000 |
|
2.4743 |
3.0993 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2139 |
1.4666 |
2.4536 |
3.8219 |
4.9098 |
1.1114 |
2.1828 |
2.6455 |
4.1790 |
5.0387 |
5.8921 |
| O2 |
1.2139 |
| 2.3749 |
3.5745 |
4.8515 |
6.0233 |
2.0215 |
2.6429 |
3.8581 |
5.0283 |
6.2247 |
6.9608 |
| C3 |
1.4666 |
2.3749 |
|
1.3479 |
2.4815 |
3.7025 |
2.1805 |
1.0861 |
2.0989 |
2.7186 |
4.0651 |
4.5984 |
| C4 |
2.4536 |
3.5745 |
1.3479 |
|
1.4504 |
2.4576 |
2.6367 |
2.1325 |
1.0896 |
2.1717 |
2.7199 |
3.4462 |
| C5 |
3.8219 |
4.8515 |
2.4815 |
1.4504 |
|
1.3412 |
4.0871 |
2.7661 |
2.1695 |
1.0868 |
2.1203 |
2.1203 |
| C6 |
4.9098 |
6.0233 |
3.7025 |
2.4576 |
1.3412 |
| 4.9470 |
4.1002 |
2.6793 |
2.1030 |
1.0849 |
1.0827 |
| H7 |
1.1114 |
2.0215 |
2.1805 |
2.6367 |
4.0871 |
4.9470 |
| 3.1275 |
2.3494 |
4.6867 |
4.8322 |
6.0015 |
| H8 |
2.1828 |
2.6429 |
1.0861 |
2.1325 |
2.7661 |
4.1002 |
3.1275 |
| 3.0819 |
2.5552 |
4.6887 |
4.8232 |
| H9 |
2.6455 |
3.8581 |
2.0989 |
1.0896 |
2.1695 |
2.6793 |
2.3494 |
3.0819 |
| 3.1125 |
2.4846 |
3.7593 |
| H10 |
4.1790 |
5.0283 |
2.7186 |
2.1717 |
1.0868 |
2.1030 |
4.6867 |
2.5552 |
3.1125 |
| 3.0783 |
2.4476 |
| H11 |
5.0387 |
6.2247 |
4.0651 |
2.7199 |
2.1203 |
1.0849 |
4.8322 |
4.6887 |
2.4846 |
3.0783 |
| 1.8466 |
| H12 |
5.8921 |
6.9608 |
4.5984 |
3.4462 |
2.1203 |
1.0827 |
6.0015 |
4.8232 |
3.7593 |
2.4476 |
1.8466 |
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Maximum atom distance is 6.9608Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
121.268 |
|
O2 |
C1 |
C3 |
124.477 |
|
C3 |
C4 |
C5 |
124.902 |
|
C4 |
C5 |
C6 |
123.328 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
116.753 |
|
O2 |
C1 |
H7 |
120.700 |
|
C3 |
C1 |
H7 |
114.824 |
|
C3 |
C4 |
H9 |
118.490 |
|
C4 |
C3 |
H8 |
121.979 |
|
C4 |
C5 |
H10 |
117.008 |
|
C5 |
C4 |
H9 |
116.608 |
|
C5 |
C6 |
H11 |
121.490 |
|
C5 |
C6 |
H12 |
121.670 |
|
C6 |
C5 |
H10 |
119.664 |
|
H11 |
C6 |
H12 |
116.840 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.