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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CHOCHCHCH3 (2-Butenal)
1A' CS
1910171554
InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3 INChIKey=MLUCVPSAIODCQM-UHFFFAOYSA-N
mPW1PW91/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.3765 |
-0.4954 |
0.0000 |
|
-2.4216 |
-0.1703 |
0.0000 |
| C2 |
0.8960 |
-0.6547 |
0.0000 |
|
-1.0404 |
0.3861 |
0.0000 |
| C3 |
0.0000 |
0.3404 |
0.0000 |
|
0.0927 |
-0.3276 |
0.0000 |
| C4 |
-1.4376 |
0.0578 |
0.0000 |
|
1.3991 |
0.3357 |
0.0000 |
| O5 |
-2.3050 |
0.9045 |
0.0000 |
|
2.4642 |
-0.2428 |
0.0000 |
| H6 |
-1.6963 |
-1.0246 |
0.0000 |
|
1.3533 |
1.4476 |
0.0000 |
| H7 |
0.2970 |
1.3861 |
0.0000 |
|
0.0915 |
-1.4146 |
0.0000 |
| H8 |
0.5208 |
-1.6794 |
0.0000 |
|
-0.9583 |
1.4742 |
0.0000 |
| H9 |
2.6734 |
0.5557 |
0.0000 |
|
-2.4211 |
-1.2625 |
0.0000 |
| H10 |
2.8180 |
-0.9813 |
0.8780 |
|
-2.9787 |
0.1771 |
0.8780 |
| H11 |
2.8180 |
-0.9813 |
-0.8780 |
|
-2.9787 |
0.1771 |
-0.8780 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.4891 |
2.5192 |
3.8540 |
4.8863 |
4.1070 |
2.8043 |
2.2013 |
1.0923 |
1.0963 |
1.0963 |
| C2 |
1.4891 |
|
1.3391 |
2.4399 |
3.5605 |
2.6185 |
2.1269 |
1.0912 |
2.1505 |
2.1382 |
2.1382 |
| C3 |
2.5192 |
1.3391 |
|
1.4651 |
2.3730 |
2.1773 |
1.0870 |
2.0859 |
2.6821 |
3.2340 |
3.2340 |
| C4 |
3.8540 |
2.4399 |
1.4651 |
|
1.2121 |
1.1129 |
2.1848 |
2.6179 |
4.1411 |
4.4678 |
4.4678 |
| O5 |
4.8863 |
3.5605 |
2.3730 |
1.2121 |
| 2.0228 |
2.6462 |
3.8291 |
4.9906 |
5.5292 |
5.5292 |
| H6 |
4.1070 |
2.6185 |
2.1773 |
1.1129 |
2.0228 |
| 3.1280 |
2.3118 |
4.6466 |
4.5990 |
4.5990 |
| H7 |
2.8043 |
2.1269 |
1.0870 |
2.1848 |
2.6462 |
3.1280 |
| 3.0737 |
2.5173 |
3.5680 |
3.5680 |
| H8 |
2.2013 |
1.0912 |
2.0859 |
2.6179 |
3.8291 |
2.3118 |
3.0737 |
| 3.1032 |
2.5564 |
2.5564 |
| H9 |
1.0923 |
2.1505 |
2.6821 |
4.1411 |
4.9906 |
4.6466 |
2.5173 |
3.1032 |
| 1.7760 |
1.7760 |
| H10 |
1.0963 |
2.1382 |
3.2340 |
4.4678 |
5.5292 |
4.5990 |
3.5680 |
2.5564 |
1.7760 |
| 1.7560 |
| H11 |
1.0963 |
2.1382 |
3.2340 |
4.4678 |
5.5292 |
4.5990 |
3.5680 |
2.5564 |
1.7760 |
1.7560 |
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Maximum atom distance is 5.5292Å
between atoms O5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.854 |
|
C2 |
C3 |
C4 |
120.875 |
|
C3 |
C4 |
O5 |
124.572 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.250 |
|
C2 |
C1 |
H9 |
111.915 |
|
C2 |
C1 |
H10 |
110.668 |
|
C2 |
C1 |
H11 |
110.668 |
|
C2 |
C3 |
H7 |
122.145 |
|
C3 |
C2 |
H8 |
117.896 |
|
C3 |
C4 |
H6 |
114.560 |
|
C4 |
C3 |
H7 |
116.980 |
|
O5 |
C4 |
H6 |
120.867 |
|
H9 |
C1 |
H10 |
108.486 |
|
H9 |
C1 |
H11 |
108.486 |
|
H10 |
C1 |
H11 |
106.428 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.