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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/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1071 |
-1.5882 |
0.0000 |
|
-1.0151 |
-1.6485 |
0.0000 |
| O2 |
-1.0929 |
-2.8092 |
0.0000 |
|
-2.1406 |
-2.1222 |
0.0000 |
| C3 |
0.0913 |
-0.7457 |
0.0000 |
|
-0.7203 |
-0.2136 |
0.0000 |
| C4 |
0.0000 |
0.6038 |
0.0000 |
|
0.5537 |
0.2407 |
0.0000 |
| C5 |
1.1312 |
1.5129 |
0.0000 |
|
0.9365 |
1.6406 |
0.0000 |
| C6 |
1.0061 |
2.8520 |
0.0000 |
|
2.2144 |
2.0598 |
0.0000 |
| H7 |
-2.0731 |
-1.0364 |
0.0000 |
|
-0.1239 |
-2.3144 |
0.0000 |
| H8 |
1.0518 |
-1.2568 |
0.0000 |
|
-1.5719 |
0.4635 |
0.0000 |
| H9 |
-0.9922 |
1.0586 |
0.0000 |
|
1.3664 |
-0.4879 |
0.0000 |
| H10 |
2.1235 |
1.0644 |
0.0000 |
|
0.1295 |
2.3717 |
0.0000 |
| H11 |
0.0300 |
3.3309 |
0.0000 |
|
3.0428 |
1.3555 |
0.0000 |
| H12 |
1.8734 |
3.5041 |
0.0000 |
|
2.4667 |
3.1151 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2211 |
1.4649 |
2.4557 |
3.8245 |
4.9174 |
1.1126 |
2.1841 |
2.6493 |
4.1800 |
5.0488 |
5.9004 |
| O2 |
1.2211 |
| 2.3791 |
3.5837 |
4.8608 |
6.0378 |
2.0258 |
2.6476 |
3.8691 |
5.0348 |
6.2420 |
6.9754 |
| C3 |
1.4649 |
2.3791 |
|
1.3526 |
2.4865 |
3.7122 |
2.1839 |
1.0880 |
2.1047 |
2.7214 |
4.0771 |
4.6083 |
| C4 |
2.4557 |
3.5837 |
1.3526 |
|
1.4512 |
2.4630 |
2.6435 |
2.1373 |
1.0915 |
2.1728 |
2.7273 |
3.4527 |
| C5 |
3.8245 |
4.8608 |
2.4865 |
1.4512 |
|
1.3449 |
4.0947 |
2.7708 |
2.1714 |
1.0890 |
2.1255 |
2.1250 |
| C6 |
4.9174 |
6.0378 |
3.7122 |
2.4630 |
1.3449 |
| 4.9599 |
4.1090 |
2.6850 |
2.1081 |
1.0873 |
1.0851 |
| H7 |
1.1126 |
2.0258 |
2.1839 |
2.6435 |
4.0947 |
4.9599 |
| 3.1327 |
2.3574 |
4.6930 |
4.8473 |
6.0159 |
| H8 |
2.1841 |
2.6476 |
1.0880 |
2.1373 |
2.7708 |
4.1090 |
3.1327 |
| 3.0885 |
2.5566 |
4.7001 |
4.8312 |
| H9 |
2.6493 |
3.8691 |
2.1047 |
1.0915 |
2.1714 |
2.6850 |
2.3574 |
3.0885 |
| 3.1157 |
2.4916 |
3.7672 |
| H10 |
4.1800 |
5.0348 |
2.7214 |
2.1728 |
1.0890 |
2.1081 |
4.6930 |
2.5566 |
3.1157 |
| 3.0854 |
2.4525 |
| H11 |
5.0488 |
6.2420 |
4.0771 |
2.7273 |
2.1255 |
1.0873 |
4.8473 |
4.7001 |
2.4916 |
3.0854 |
| 1.8515 |
| H12 |
5.9004 |
6.9754 |
4.6083 |
3.4527 |
2.1250 |
1.0851 |
6.0159 |
4.8312 |
3.7672 |
2.4525 |
1.8515 |
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Maximum atom distance is 6.9754Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
121.235 |
|
O2 |
C1 |
C3 |
124.440 |
|
C3 |
C4 |
C5 |
124.916 |
|
C4 |
C5 |
C6 |
123.453 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
116.877 |
|
O2 |
C1 |
H7 |
120.401 |
|
C3 |
C1 |
H7 |
115.159 |
|
C3 |
C4 |
H9 |
118.498 |
|
C4 |
C3 |
H8 |
121.888 |
|
C4 |
C5 |
H10 |
116.887 |
|
C5 |
C4 |
H9 |
116.586 |
|
C5 |
C6 |
H11 |
121.472 |
|
C5 |
C6 |
H12 |
121.606 |
|
C6 |
C5 |
H10 |
119.660 |
|
H11 |
C6 |
H12 |
116.922 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.