|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
B1B95/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.0742 |
-1.5861 |
0.0000 |
|
-1.0346 |
-1.6122 |
0.0000 |
| O2 |
-1.0740 |
-2.8166 |
0.0000 |
|
-2.1656 |
-2.0968 |
0.0000 |
| C3 |
0.1191 |
-0.7428 |
0.0000 |
|
-0.7296 |
-0.1832 |
0.0000 |
| C4 |
0.0000 |
0.5936 |
0.0000 |
|
0.5456 |
0.2339 |
0.0000 |
| C5 |
1.1107 |
1.5226 |
0.0000 |
|
0.9619 |
1.6207 |
0.0000 |
| C6 |
0.9527 |
2.8495 |
0.0000 |
|
2.2437 |
1.9983 |
0.0000 |
| H7 |
-2.0137 |
-0.9994 |
0.0000 |
|
-0.1252 |
-2.2445 |
0.0000 |
| H8 |
1.0835 |
-1.2357 |
0.0000 |
|
-1.5626 |
0.5091 |
0.0000 |
| H9 |
-0.9983 |
1.0292 |
0.0000 |
|
1.3393 |
-0.5121 |
0.0000 |
| H10 |
2.1067 |
1.0917 |
0.0000 |
|
0.1734 |
2.3665 |
0.0000 |
| H11 |
-0.0338 |
3.2997 |
0.0000 |
|
3.0461 |
1.2689 |
0.0000 |
| H12 |
1.7976 |
3.5254 |
0.0000 |
|
2.5321 |
3.0411 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2305 |
1.4612 |
2.4300 |
3.7997 |
4.8768 |
1.1076 |
2.1860 |
2.6164 |
4.1580 |
4.9953 |
5.8629 |
| O2 |
1.2305 |
| 2.3925 |
3.5753 |
4.8581 |
6.0177 |
2.0458 |
2.6748 |
3.8465 |
5.0391 |
6.2040 |
6.9618 |
| C3 |
1.4612 |
2.3925 |
|
1.3417 |
2.4729 |
3.6878 |
2.1482 |
1.0831 |
2.0949 |
2.7048 |
4.0453 |
4.5863 |
| C4 |
2.4300 |
3.5753 |
1.3417 |
|
1.4480 |
2.4489 |
2.5676 |
2.1261 |
1.0892 |
2.1648 |
2.7063 |
3.4390 |
| C5 |
3.7997 |
4.8581 |
2.4729 |
1.4480 |
|
1.3363 |
4.0152 |
2.7584 |
2.1660 |
1.0852 |
2.1137 |
2.1173 |
| C6 |
4.8768 |
6.0177 |
3.6878 |
2.4489 |
1.3363 |
| 4.8594 |
4.0873 |
2.6684 |
2.1028 |
1.0844 |
1.0819 |
| H7 |
1.1076 |
2.0458 |
2.1482 |
2.5676 |
4.0152 |
4.8594 |
| 3.1062 |
2.2685 |
4.6206 |
4.7330 |
5.9160 |
| H8 |
2.1860 |
2.6748 |
1.0831 |
2.1261 |
2.7584 |
4.0873 |
3.1062 |
| 3.0763 |
2.5424 |
4.6709 |
4.8143 |
| H9 |
2.6164 |
3.8465 |
2.0949 |
1.0892 |
2.1660 |
2.6684 |
2.2685 |
3.0763 |
| 3.1057 |
2.4668 |
3.7481 |
| H10 |
4.1580 |
5.0391 |
2.7048 |
2.1648 |
1.0852 |
2.1028 |
4.6206 |
2.5424 |
3.1057 |
| 3.0752 |
2.4532 |
| H11 |
4.9953 |
6.2040 |
4.0453 |
2.7063 |
2.1137 |
1.0844 |
4.7330 |
4.6709 |
2.4668 |
3.0752 |
| 1.8452 |
| H12 |
5.8629 |
6.9618 |
4.5863 |
3.4390 |
2.1173 |
1.0819 |
5.9160 |
4.8143 |
3.7481 |
2.4532 |
1.8452 |
|
Maximum atom distance is 6.9618Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
120.154 |
|
O2 |
C1 |
C3 |
125.242 |
|
C3 |
C4 |
C5 |
124.816 |
|
C4 |
C5 |
C6 |
123.121 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
117.683 |
|
O2 |
C1 |
H7 |
121.991 |
|
C3 |
C1 |
H7 |
112.768 |
|
C3 |
C4 |
H9 |
118.667 |
|
C4 |
C3 |
H8 |
122.163 |
|
C4 |
C5 |
H10 |
116.697 |
|
C5 |
C4 |
H9 |
116.517 |
|
C5 |
C6 |
H11 |
121.315 |
|
C5 |
C6 |
H12 |
121.870 |
|
C6 |
C5 |
H10 |
120.182 |
|
H11 |
C6 |
H12 |
116.815 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.