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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

PBEPBEultrafine/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.3988 -0.5011 0.0000   2.4419 0.2051 0.0000
C2 0.9070 -0.6621 0.0000   1.0583 -0.3753 0.0000
C3 0.0000 0.3400 0.0000   -0.0971 0.3258 0.0000
C4 -1.4536 0.0620 0.0000   -1.4107 -0.3559 0.0000
O5 -2.3274 0.9157 0.0000   -2.4920 0.2126 0.0000
H6 -1.7045 -1.0359 0.0000   -1.3375 -1.4797 0.0000
H7 0.2933 1.3969 0.0000   -0.1180 1.4224 0.0000
H8 0.5361 -1.6986 0.0000   0.9990 -1.4747 0.0000
H9 2.6952 0.5595 0.0000   2.4230 1.3062 0.0000
H10 2.8433 -0.9902 0.8855   3.0077 -0.1366 0.8855
H11 2.8433 -0.9902 -0.8855   3.0077 -0.1366 -0.8855
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11
C1 1.5004 2.5419 3.8933 4.9340 4.1380 2.8346 2.2144 1.1013 1.1050 1.1050
C2 1.5004 1.3515 2.4692 3.5987 2.6381 2.1484 1.1009 2.1657 2.1543 2.1543
C3 2.5419 1.3515 1.4800 2.3976 2.1905 1.0968 2.1079 2.7042 3.2616 3.2616
C4 3.8933 2.4692 1.4800 1.2217 1.1262 2.1986 2.6568 4.1786 4.5117 4.5117
O5 4.9340 3.5987 2.3976 1.2217 2.0487 2.6645 3.8774 5.0353 5.5815 5.5815
H6 4.1380 2.6381 2.1905 1.1262 2.0487 3.1479 2.3365 4.6801 4.6335 4.6335
H7 2.8346 2.1484 1.0968 2.1986 2.6645 3.1479 3.1050 2.5437 3.6034 3.6034
H8 2.2144 1.1009 2.1079 2.6568 3.8774 2.3365 3.1050 3.1243 2.5709 2.5709
H9 1.1013 2.1657 2.7042 4.1786 5.0353 4.6801 2.5437 3.1243 1.7910 1.7910
H10 1.1050 2.1543 3.2616 4.5117 5.5815 4.6335 3.6034 2.5709 1.7910 1.7709
H11 1.1050 2.1543 3.2616 4.5117 5.5815 4.6335 3.6034 2.5709 1.7910 1.7709
Maximum atom distance is 5.5815Å 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 125.991 C2 C3 C4 121.323
C3 C4 O5 124.837
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 115.848 C2 C1 H9 111.778
C2 C1 H10 110.643 C2 C1 H11 110.643
C2 C3 H7 122.341 C3 C2 H8 118.161
C3 C4 H6 113.698 C4 C3 H7 116.336
O5 C4 H6 121.466 H9 C1 H10 108.541
H9 C1 H11 108.541 H10 C1 H11 106.519

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.