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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
B3LYP/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.0982 |
-1.5868 |
0.0000 |
|
-1.0160 |
-1.6406 |
0.0000 |
| O2 |
-1.0815 |
-2.7974 |
0.0000 |
|
-2.1325 |
-2.1089 |
0.0000 |
| C3 |
0.0938 |
-0.7406 |
0.0000 |
|
-0.7164 |
-0.2099 |
0.0000 |
| C4 |
0.0000 |
0.5995 |
0.0000 |
|
0.5496 |
0.2395 |
0.0000 |
| C5 |
1.1223 |
1.5106 |
0.0000 |
|
0.9366 |
1.6323 |
0.0000 |
| C6 |
0.9930 |
2.8400 |
0.0000 |
|
2.2069 |
2.0448 |
0.0000 |
| H7 |
-2.0603 |
-1.0321 |
0.0000 |
|
-0.1232 |
-2.3011 |
0.0000 |
| H8 |
1.0524 |
-1.2466 |
0.0000 |
|
-1.5632 |
0.4668 |
0.0000 |
| H9 |
-0.9904 |
1.0483 |
0.0000 |
|
1.3567 |
-0.4892 |
0.0000 |
| H10 |
2.1125 |
1.0675 |
0.0000 |
|
0.1348 |
2.3631 |
0.0000 |
| H11 |
0.0183 |
3.3119 |
0.0000 |
|
3.0289 |
1.3398 |
0.0000 |
| H12 |
1.8535 |
3.4940 |
0.0000 |
|
2.4627 |
3.0949 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2108 |
1.4617 |
2.4465 |
3.8111 |
4.8958 |
1.1106 |
2.1773 |
2.6373 |
4.1658 |
5.0243 |
5.8759 |
| O2 |
1.2108 |
| 2.3689 |
3.5649 |
4.8390 |
6.0070 |
2.0185 |
2.6379 |
3.8468 |
5.0139 |
6.2076 |
6.9423 |
| C3 |
1.4617 |
2.3689 |
|
1.3433 |
2.4751 |
3.6918 |
2.1737 |
1.0839 |
2.0918 |
2.7101 |
4.0533 |
4.5857 |
| C4 |
2.4465 |
3.5649 |
1.3433 |
|
1.4456 |
2.4507 |
2.6281 |
2.1249 |
1.0873 |
2.1637 |
2.7125 |
3.4371 |
| C5 |
3.8111 |
4.8390 |
2.4751 |
1.4456 |
|
1.3356 |
4.0737 |
2.7581 |
2.1627 |
1.0848 |
2.1127 |
2.1138 |
| C6 |
4.8958 |
6.0070 |
3.6918 |
2.4507 |
1.3356 |
| 4.9312 |
4.0870 |
2.6728 |
2.0964 |
1.0830 |
1.0808 |
| H7 |
1.1106 |
2.0185 |
2.1737 |
2.6281 |
4.0737 |
4.9312 |
| 3.1201 |
2.3395 |
4.6713 |
4.8158 |
5.9836 |
| H8 |
2.1773 |
2.6379 |
1.0839 |
2.1249 |
2.7581 |
4.0870 |
3.1201 |
| 3.0723 |
2.5454 |
4.6743 |
4.8078 |
| H9 |
2.6373 |
3.8468 |
2.0918 |
1.0873 |
2.1627 |
2.6728 |
2.3395 |
3.0723 |
| 3.1030 |
2.4782 |
3.7509 |
| H10 |
4.1658 |
5.0139 |
2.7101 |
2.1637 |
1.0848 |
2.0964 |
4.6713 |
2.5454 |
3.1030 |
| 3.0698 |
2.4403 |
| H11 |
5.0243 |
6.2076 |
4.0533 |
2.7125 |
2.1127 |
1.0830 |
4.8158 |
4.6743 |
2.4782 |
3.0698 |
| 1.8442 |
| H12 |
5.8759 |
6.9423 |
4.5857 |
3.4371 |
2.1138 |
1.0808 |
5.9836 |
4.8078 |
3.7509 |
2.4403 |
1.8442 |
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Maximum atom distance is 6.9423Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
121.369 |
|
O2 |
C1 |
C3 |
124.581 |
|
C3 |
C4 |
C5 |
125.070 |
|
C4 |
C5 |
C6 |
123.516 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
116.804 |
|
O2 |
C1 |
H7 |
120.750 |
|
C3 |
C1 |
H7 |
114.669 |
|
C3 |
C4 |
H9 |
118.382 |
|
C4 |
C3 |
H8 |
121.827 |
|
C4 |
C5 |
H10 |
116.818 |
|
C5 |
C4 |
H9 |
116.548 |
|
C5 |
C6 |
H11 |
121.392 |
|
C5 |
C6 |
H12 |
121.679 |
|
C6 |
C5 |
H10 |
119.666 |
|
H11 |
C6 |
H12 |
116.929 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.