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Geometry for C4H6O (cis-2-butenal) 1A CS

1910171554
InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2- INChIKey=MLUCVPSAIODCQM-IHWYPQMZSA-N

BLYP/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.4727 0.5904 0.0000   1.5106 -0.4853 0.0000
C2 0.0000 0.6917 0.0000   0.0487 -0.6900 0.0000
C3 0.8112 -0.3972 0.0000   -0.8371 0.3391 0.0000
C4 2.3194 -0.3591 0.0000   -2.3389 0.1949 0.0000
O5 -2.1004 -0.4908 0.0000   2.0607 0.6374 0.0000
H6 -2.0561 1.5315 0.0000   2.1588 -1.3830 0.0000
H7 0.4303 1.6995 0.0000   -0.3096 -1.7256 0.0000
H8 0.3243 -1.3774 0.0000   -0.4204 1.3512 0.0000
H9 2.7009 0.6723 0.0000   -2.6468 -0.8607 0.0000
H10 2.7283 -0.8774 0.8851   -2.7832 0.6831 0.8851
H11 2.7283 -0.8774 -0.8851   -2.7832 0.6831 -0.8851
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11
C1 1.4761 2.4882 3.9091 1.2502 1.1073 2.2026 2.6648 4.1743 4.5371 4.5371
C2 1.4761 1.3578 2.5463 2.4104 2.2210 1.0958 2.0944 2.7009 3.2693 3.2693
C3 2.4882 1.3578 1.5087 2.9131 3.4556 2.1310 1.0945 2.1713 2.1654 2.1654
C4 3.9091 2.5463 1.5087 4.4218 4.7665 2.7940 2.2400 1.0996 1.1041 1.1041
O5 1.2502 2.4104 2.9131 4.4218 2.0227 3.3469 2.5817 4.9401 4.9243 4.9243
H6 1.1073 2.2210 3.4556 4.7665 2.0227 2.4921 3.7588 4.8340 5.4292 5.4292
H7 2.2026 1.0958 2.1310 2.7940 3.3469 2.4921 3.0788 2.4921 3.5643 3.5643
H8 2.6648 2.0944 1.0945 2.2400 2.5817 3.7588 3.0788 3.1384 2.6101 2.6101
H9 4.1743 2.7009 2.1713 1.0996 4.9401 4.8340 2.4921 3.1384 1.7848 1.7848
H10 4.5371 3.2693 2.1654 1.1041 4.9243 5.4292 3.5643 2.6101 1.7848 1.7701
H11 4.5371 3.2693 2.1654 1.1041 4.9243 5.4292 3.5643 2.6101 1.7848 1.7701
Maximum atom distance is 5.4292Å between atoms H6 and H10.
picture of cis-2-butenal
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 122.751 C2 C1 O5 124.075
C2 C3 C4 125.239
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 117.055 C2 C1 H6 117.865
C2 C3 H8 116.901 C3 C2 H7 120.193
C3 C4 H9 111.746 C3 C4 H10 110.998
C3 C4 H11 110.998 C4 C3 H8 117.861
O5 C1 H6 118.060 H9 C4 H10 108.166
H9 C4 H11 108.166 H10 C4 H11 106.563

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