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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 CHOCHCHCH3 (2-Butenal)
1A' CS
1910171554
InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3 INChIKey=MLUCVPSAIODCQM-UHFFFAOYSA-N
B3PW91/6-31G(2df,p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
2.3783 |
-0.4917 |
0.0000 |
|
-2.4204 |
-0.1996 |
0.0000 |
C2 |
0.8975 |
-0.6483 |
0.0000 |
|
-1.0440 |
0.3686 |
0.0000 |
C3 |
0.0000 |
0.3436 |
0.0000 |
|
0.0970 |
-0.3297 |
0.0000 |
C4 |
-1.4379 |
0.0569 |
0.0000 |
|
1.3955 |
0.3513 |
0.0000 |
O5 |
-2.3093 |
0.8943 |
0.0000 |
|
2.4678 |
-0.2061 |
0.0000 |
H6 |
-1.6839 |
-1.0319 |
0.0000 |
|
1.3242 |
1.4653 |
0.0000 |
H7 |
0.2927 |
1.3911 |
0.0000 |
|
0.1119 |
-1.4171 |
0.0000 |
H8 |
0.5215 |
-1.6734 |
0.0000 |
|
-0.9726 |
1.4582 |
0.0000 |
H9 |
2.6789 |
0.5588 |
0.0000 |
|
-2.4123 |
-1.2922 |
0.0000 |
H10 |
2.8188 |
-0.9810 |
0.8775 |
|
-2.9810 |
0.1455 |
0.8775 |
H11 |
2.8188 |
-0.9810 |
-0.8775 |
|
-2.9810 |
0.1455 |
-0.8775 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
C1 |
|
1.4890 |
2.5207 |
3.8554 |
4.8882 |
4.0980 |
2.8097 |
2.2010 |
1.0926 |
1.0970 |
1.0970 |
C2 |
1.4890 |
|
1.3377 |
2.4395 |
3.5585 |
2.6098 |
2.1272 |
1.0920 |
2.1518 |
2.1382 |
2.1382 |
C3 |
2.5207 |
1.3377 |
|
1.4662 |
2.3740 |
2.1743 |
1.0876 |
2.0834 |
2.6875 |
3.2358 |
3.2358 |
C4 |
3.8554 |
2.4395 |
1.4662 |
|
1.2085 |
1.1163 |
2.1851 |
2.6140 |
4.1472 |
4.4684 |
4.4684 |
O5 |
4.8882 |
3.5585 |
2.3740 |
1.2085 |
| 2.0252 |
2.6489 |
3.8218 |
4.9994 |
5.5302 |
5.5302 |
H6 |
4.0980 |
2.6098 |
2.1743 |
1.1163 |
2.0252 |
| 3.1270 |
2.2968 |
4.6438 |
4.5877 |
4.5877 |
H7 |
2.8097 |
2.1272 |
1.0876 |
2.1851 |
2.6489 |
3.1270 |
| 3.0731 |
2.5272 |
3.5747 |
3.5747 |
H8 |
2.2010 |
1.0920 |
2.0834 |
2.6140 |
3.8218 |
2.2968 |
3.0731 |
| 3.1044 |
2.5548 |
2.5548 |
H9 |
1.0926 |
2.1518 |
2.6875 |
4.1472 |
4.9994 |
4.6438 |
2.5272 |
3.1044 |
| 1.7778 |
1.7778 |
H10 |
1.0970 |
2.1382 |
3.2358 |
4.4684 |
5.5302 |
4.5877 |
3.5747 |
2.5548 |
1.7778 |
| 1.7550 |
H11 |
1.0970 |
2.1382 |
3.2358 |
4.4684 |
5.5302 |
4.5877 |
3.5747 |
2.5548 |
1.7778 |
1.7550 |
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Maximum atom distance is 5.5302Å
between atoms O5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
126.104 |
|
C2 |
C3 |
C4 |
120.863 |
C3 |
C4 |
O5 |
124.863 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
116.182 |
|
C2 |
C1 |
H9 |
112.007 |
C2 |
C1 |
H10 |
110.633 |
|
C2 |
C1 |
H11 |
110.633 |
C2 |
C3 |
H7 |
122.249 |
|
C3 |
C2 |
H8 |
117.715 |
C3 |
C4 |
H6 |
114.012 |
|
C4 |
C3 |
H7 |
116.888 |
O5 |
C4 |
H6 |
121.125 |
|
H9 |
C1 |
H10 |
108.565 |
H9 |
C1 |
H11 |
108.565 |
|
H10 |
C1 |
H11 |
106.237 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.