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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/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1241 |
-1.5814 |
0.0000 |
|
-0.9874 |
-1.6701 |
0.0000 |
| O2 |
-1.1111 |
-2.8066 |
0.0000 |
|
-2.1120 |
-2.1566 |
0.0000 |
| C3 |
0.0885 |
-0.7444 |
0.0000 |
|
-0.7160 |
-0.2219 |
0.0000 |
| C4 |
0.0000 |
0.6032 |
0.0000 |
|
0.5510 |
0.2453 |
0.0000 |
| C5 |
1.1487 |
1.5078 |
0.0000 |
|
0.9102 |
1.6627 |
0.0000 |
| C6 |
1.0258 |
2.8484 |
0.0000 |
|
2.1848 |
2.0957 |
0.0000 |
| H7 |
-2.0826 |
-1.0309 |
0.0000 |
|
-0.0946 |
-2.3218 |
0.0000 |
| H8 |
1.0425 |
-1.2597 |
0.0000 |
|
-1.5748 |
0.4400 |
0.0000 |
| H9 |
-0.9848 |
1.0658 |
0.0000 |
|
1.3742 |
-0.4662 |
0.0000 |
| H10 |
2.1343 |
1.0535 |
0.0000 |
|
0.0943 |
2.3782 |
0.0000 |
| H11 |
0.0537 |
3.3270 |
0.0000 |
|
3.0175 |
1.4023 |
0.0000 |
| H12 |
1.8922 |
3.4956 |
0.0000 |
|
2.4238 |
3.1504 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2253 |
1.4734 |
2.4568 |
3.8352 |
4.9239 |
1.1053 |
2.1904 |
2.6508 |
4.1904 |
5.0477 |
5.9054 |
| O2 |
1.2253 |
| 2.3857 |
3.5863 |
4.8704 |
6.0453 |
2.0241 |
2.6516 |
3.8744 |
5.0431 |
6.2432 |
6.9813 |
| C3 |
1.4734 |
2.3857 |
|
1.3505 |
2.4893 |
3.7130 |
2.1899 |
1.0843 |
2.1044 |
2.7235 |
4.0715 |
4.6077 |
| C4 |
2.4568 |
3.5863 |
1.3505 |
|
1.4621 |
2.4684 |
2.6471 |
2.1347 |
1.0881 |
2.1812 |
2.7243 |
3.4564 |
| C5 |
3.8352 |
4.8704 |
2.4893 |
1.4621 |
|
1.3461 |
4.1093 |
2.7696 |
2.1788 |
1.0853 |
2.1233 |
2.1223 |
| C6 |
4.9239 |
6.0453 |
3.7130 |
2.4684 |
1.3461 |
| 4.9710 |
4.1081 |
2.6871 |
2.1095 |
1.0836 |
1.0815 |
| H7 |
1.1053 |
2.0241 |
2.1899 |
2.6471 |
4.1093 |
4.9710 |
| 3.1335 |
2.3666 |
4.7039 |
4.8533 |
6.0240 |
| H8 |
2.1904 |
2.6516 |
1.0843 |
2.1347 |
2.7696 |
4.1081 |
3.1335 |
| 3.0851 |
2.5579 |
4.6921 |
4.8306 |
| H9 |
2.6508 |
3.8744 |
2.1044 |
1.0881 |
2.1788 |
2.6871 |
2.3666 |
3.0851 |
| 3.1191 |
2.4883 |
3.7658 |
| H10 |
4.1904 |
5.0431 |
2.7235 |
2.1812 |
1.0853 |
2.1095 |
4.7039 |
2.5579 |
3.1191 |
| 3.0818 |
2.4541 |
| H11 |
5.0477 |
6.2432 |
4.0715 |
2.7243 |
2.1233 |
1.0836 |
4.8533 |
4.6921 |
2.4883 |
3.0818 |
| 1.8462 |
| H12 |
5.9054 |
6.9813 |
4.6077 |
3.4564 |
2.1223 |
1.0815 |
6.0240 |
4.8306 |
3.7658 |
2.4541 |
1.8462 |
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Maximum atom distance is 6.9813Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
120.858 |
|
O2 |
C1 |
C3 |
124.007 |
|
C3 |
C4 |
C5 |
124.465 |
|
C4 |
C5 |
C6 |
122.985 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
117.010 |
|
O2 |
C1 |
H7 |
120.478 |
|
C3 |
C1 |
H7 |
115.515 |
|
C3 |
C4 |
H9 |
118.917 |
|
C4 |
C3 |
H8 |
122.132 |
|
C4 |
C5 |
H10 |
117.029 |
|
C5 |
C4 |
H9 |
116.618 |
|
C5 |
C6 |
H11 |
121.450 |
|
C5 |
C6 |
H12 |
121.528 |
|
C6 |
C5 |
H10 |
119.986 |
|
H11 |
C6 |
H12 |
117.022 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.