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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
QCISD(T)=FULL/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1302 |
-1.5909 |
0.0000 |
|
-0.9940 |
-1.6793 |
0.0000 |
| O2 |
-1.1241 |
-2.8199 |
0.0000 |
|
-2.1194 |
-2.1734 |
0.0000 |
| C3 |
0.0905 |
-0.7531 |
0.0000 |
|
-0.7248 |
-0.2235 |
0.0000 |
| C4 |
0.0000 |
0.6088 |
0.0000 |
|
0.5562 |
0.2475 |
0.0000 |
| C5 |
1.1560 |
1.5121 |
0.0000 |
|
0.9115 |
1.6709 |
0.0000 |
| C6 |
1.0357 |
2.8673 |
0.0000 |
|
2.1986 |
2.1119 |
0.0000 |
| H7 |
-2.0960 |
-1.0240 |
0.0000 |
|
-0.0834 |
-2.3313 |
0.0000 |
| H8 |
1.0571 |
-1.2726 |
0.0000 |
|
-1.5925 |
0.4484 |
0.0000 |
| H9 |
-0.9979 |
1.0741 |
0.0000 |
|
1.3870 |
-0.4750 |
0.0000 |
| H10 |
2.1521 |
1.0491 |
0.0000 |
|
0.0836 |
2.3927 |
0.0000 |
| H11 |
0.0502 |
3.3489 |
0.0000 |
|
3.0392 |
1.4073 |
0.0000 |
| H12 |
1.9154 |
3.5188 |
0.0000 |
|
2.4362 |
3.1805 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2291 |
1.4805 |
2.4731 |
3.8542 |
4.9564 |
1.1199 |
2.2104 |
2.6683 |
4.2122 |
5.0788 |
5.9485 |
| O2 |
1.2291 |
| 2.3973 |
3.6083 |
4.8954 |
6.0835 |
2.0421 |
2.6743 |
3.8961 |
5.0698 |
6.2796 |
7.0298 |
| C3 |
1.4805 |
2.3973 |
|
1.3649 |
2.5033 |
3.7417 |
2.2032 |
1.0974 |
2.1268 |
2.7382 |
4.1022 |
4.6454 |
| C4 |
2.4731 |
3.6083 |
1.3649 |
|
1.4671 |
2.4846 |
2.6569 |
2.1581 |
1.1010 |
2.1967 |
2.7405 |
3.4838 |
| C5 |
3.8542 |
4.8954 |
2.5033 |
1.4671 |
|
1.3606 |
4.1240 |
2.7865 |
2.1980 |
1.0984 |
2.1440 |
2.1456 |
| C6 |
4.9564 |
6.0835 |
3.7417 |
2.4846 |
1.3606 |
| 4.9949 |
4.1400 |
2.7112 |
2.1336 |
1.0968 |
1.0948 |
| H7 |
1.1199 |
2.0421 |
2.2032 |
2.6569 |
4.1240 |
4.9949 |
| 3.1629 |
2.3681 |
4.7270 |
4.8712 |
6.0604 |
| H8 |
2.2104 |
2.6743 |
1.0974 |
2.1581 |
2.7865 |
4.1400 |
3.1629 |
| 3.1193 |
2.5670 |
4.7299 |
4.8677 |
| H9 |
2.6683 |
3.8961 |
2.1268 |
1.1010 |
2.1980 |
2.7112 |
2.3681 |
3.1193 |
| 3.1501 |
2.5046 |
3.8032 |
| H10 |
4.2122 |
5.0698 |
2.7382 |
2.1967 |
1.0984 |
2.1336 |
4.7270 |
2.5670 |
3.1501 |
| 3.1156 |
2.4810 |
| H11 |
5.0788 |
6.2796 |
4.1022 |
2.7405 |
2.1440 |
1.0968 |
4.8712 |
4.7299 |
2.5046 |
3.1156 |
| 1.8729 |
| H12 |
5.9485 |
7.0298 |
4.6454 |
3.4838 |
2.1456 |
1.0948 |
6.0604 |
4.8677 |
3.8032 |
2.4810 |
1.8729 |
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Maximum atom distance is 7.0298Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
120.661 |
|
O2 |
C1 |
C3 |
124.178 |
|
C3 |
C4 |
C5 |
124.200 |
|
C4 |
C5 |
C6 |
122.926 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
117.280 |
|
O2 |
C1 |
H7 |
120.695 |
|
C3 |
C1 |
H7 |
115.127 |
|
C3 |
C4 |
H9 |
118.800 |
|
C4 |
C3 |
H8 |
122.060 |
|
C4 |
C5 |
H10 |
117.069 |
|
C5 |
C4 |
H9 |
117.000 |
|
C5 |
C6 |
H11 |
121.122 |
|
C5 |
C6 |
H12 |
121.445 |
|
C6 |
C5 |
H10 |
120.005 |
|
H11 |
C6 |
H12 |
117.433 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.