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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

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.
picture of 2-Butenal
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.