|
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 CHOCHCHCH3 (2-Butenal)
1A' CS
1910171554
InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3 INChIKey=MLUCVPSAIODCQM-UHFFFAOYSA-N
PBEPBE/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.3855 |
-0.5069 |
0.0000 |
|
-2.4318 |
-0.1851 |
0.0000 |
| C2 |
0.9015 |
-0.6600 |
0.0000 |
|
-1.0508 |
0.3796 |
0.0000 |
| C3 |
0.0000 |
0.3424 |
0.0000 |
|
0.0964 |
-0.3286 |
0.0000 |
| C4 |
-1.4427 |
0.0649 |
0.0000 |
|
1.4027 |
0.3438 |
0.0000 |
| O5 |
-2.3168 |
0.9172 |
0.0000 |
|
2.4813 |
-0.2281 |
0.0000 |
| H6 |
-1.6980 |
-1.0316 |
0.0000 |
|
1.3389 |
1.4679 |
0.0000 |
| H7 |
0.3007 |
1.3956 |
0.0000 |
|
0.1042 |
-1.4238 |
0.0000 |
| H8 |
0.5160 |
-1.6896 |
0.0000 |
|
-0.9707 |
1.4761 |
0.0000 |
| H9 |
2.6925 |
0.5484 |
0.0000 |
|
-2.4293 |
-1.2840 |
0.0000 |
| H10 |
2.8288 |
-1.0016 |
0.8814 |
|
-2.9964 |
0.1649 |
0.8814 |
| H11 |
2.8288 |
-1.0016 |
-0.8814 |
|
-2.9964 |
0.1649 |
-0.8814 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.4919 |
2.5322 |
3.8707 |
4.9133 |
4.1171 |
2.8224 |
2.2123 |
1.0990 |
1.1037 |
1.1037 |
| C2 |
1.4919 |
|
1.3482 |
2.4538 |
3.5841 |
2.6259 |
2.1416 |
1.0994 |
2.1605 |
2.1467 |
2.1467 |
| C3 |
2.5322 |
1.3482 |
|
1.4692 |
2.3871 |
2.1843 |
1.0953 |
2.0965 |
2.7004 |
3.2535 |
3.2535 |
| C4 |
3.8707 |
2.4538 |
1.4692 |
|
1.2209 |
1.1258 |
2.1933 |
2.6296 |
4.1634 |
4.4900 |
4.4900 |
| O5 |
4.9133 |
3.5841 |
2.3871 |
1.2209 |
| 2.0448 |
2.6609 |
3.8497 |
5.0229 |
5.5621 |
5.5621 |
| H6 |
4.1171 |
2.6259 |
2.1843 |
1.1258 |
2.0448 |
| 3.1442 |
2.3096 |
4.6661 |
4.6119 |
4.6119 |
| H7 |
2.8224 |
2.1416 |
1.0953 |
2.1933 |
2.6609 |
3.1442 |
| 3.0927 |
2.5374 |
3.5937 |
3.5937 |
| H8 |
2.2123 |
1.0994 |
2.0965 |
2.6296 |
3.8497 |
2.3096 |
3.0927 |
| 3.1218 |
2.5690 |
2.5690 |
| H9 |
1.0990 |
2.1605 |
2.7004 |
4.1634 |
5.0229 |
4.6661 |
2.5374 |
3.1218 |
| 1.7883 |
1.7883 |
| H10 |
1.1037 |
2.1467 |
3.2535 |
4.4900 |
5.5621 |
4.6119 |
3.5937 |
2.5690 |
1.7883 |
| 1.7629 |
| H11 |
1.1037 |
2.1467 |
3.2535 |
4.4900 |
5.5621 |
4.6119 |
3.5937 |
2.5690 |
1.7883 |
1.7629 |
|
Maximum atom distance is 5.5621Å
between atoms O5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
126.075 |
|
C2 |
C3 |
C4 |
121.078 |
|
C3 |
C4 |
O5 |
124.833 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.421 |
|
C2 |
C1 |
H9 |
112.110 |
|
C2 |
C1 |
H10 |
110.701 |
|
C2 |
C1 |
H11 |
110.701 |
|
C2 |
C3 |
H7 |
122.097 |
|
C3 |
C2 |
H8 |
117.504 |
|
C3 |
C4 |
H6 |
113.991 |
|
C4 |
C3 |
H7 |
116.825 |
|
O5 |
C4 |
H6 |
121.176 |
|
H9 |
C1 |
H10 |
108.555 |
|
H9 |
C1 |
H11 |
108.555 |
|
H10 |
C1 |
H11 |
105.995 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.