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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
Maximum atom distance is 5.5302Å between atoms O5 and H10.
picture of 2-Butenal
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
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.