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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
Maximum atom distance is 5.5292Å 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 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.