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Geometry for C4H6O2 (Crotonic Acid) 1A' CS

1910171554
InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+ INChIKey=LDHQCZJRKDOVOX-NSCUHMNNSA-N

M06-2X/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.0991 -0.3722 0.0000   1.1527 -0.1338 0.0000
C2 0.0000 0.6148 0.0000   -0.2630 -0.5557 0.0000
C3 1.2886 0.2816 0.0000   -1.2852 0.2967 0.0000
C4 2.4156 1.2620 0.0000   -2.7232 -0.1073 0.0000
O5 -0.6756 -1.6544 0.0000   1.3183 1.2064 0.0000
O6 -2.2655 -0.0837 0.0000   2.0835 -0.8934 0.0000
H7 -0.3312 1.6472 0.0000   -0.4053 -1.6306 0.0000
H8 1.5469 -0.7742 0.0000   -1.0670 1.3615 0.0000
H9 2.0536 2.2903 0.0000   -2.8359 -1.1917 0.0000
H10 3.0501 1.1127 0.8779   -3.2330 0.2990 0.8779
H11 3.0501 1.1127 -0.8779   -3.2330 0.2990 -0.8779
H12 -1.4714 -2.2011 0.0000   2.2716 1.3601 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.4772 2.4755 3.8760 1.3504 1.2015 2.1604 2.6763 4.1265 4.4935 4.4935 1.8665
C2 1.4772 1.3310 2.5007 2.3677 2.3707 1.0842 2.0790 2.6503 3.2128 3.2128 3.1773
C3 2.4755 1.3310 1.4938 2.7578 3.5728 2.1187 1.0869 2.1495 2.1365 2.1365 3.7123
C4 3.8760 2.5007 1.4938 4.2497 4.8706 2.7737 2.2137 1.0902 1.0934 1.0934 5.2060
O5 1.3504 2.3677 2.7578 4.2497 2.2349 3.3195 2.3904 4.7967 4.7232 4.7232 0.9656
O6 1.2015 2.3707 3.5728 4.8706 2.2349 2.5957 3.8744 4.9285 5.5188 5.5188 2.2614
H7 2.1604 1.0842 2.1187 2.7737 3.3195 2.5957 3.0644 2.4700 3.5341 3.5341 4.0137
H8 2.6763 2.0790 1.0869 2.2137 2.3904 3.8744 3.0644 3.1061 2.5673 2.5673 3.3386
H9 4.1265 2.6503 2.1495 1.0902 4.7967 4.9285 2.4700 3.1061 1.7749 1.7749 5.7095
H10 4.4935 3.2128 2.1365 1.0934 4.7232 5.5188 3.5341 2.5673 1.7749 1.7557 5.6742
H11 4.4935 3.2128 2.1365 1.0934 4.7232 5.5188 3.5341 2.5673 1.7749 1.7557 5.6742
H12 1.8665 3.1773 3.7123 5.2060 0.9656 2.2614 4.0137 3.3386 5.7095 5.6742 5.6742
Maximum atom distance is 5.7095Å between atoms H9 and H12.
picture of Crotonic Acid
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 123.573 C2 C1 O5 113.646
C2 C1 O6 124.185 C2 C3 C4 124.477
O5 C1 O6 122.169
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 114.137 C1 O5 H12 106.210
C2 C3 H8 118.250 C3 C2 H7 122.289
C3 C4 H9 111.628 C3 C4 H10 110.382
C3 C4 H11 110.382 C4 C3 H8 117.273
H9 C4 H10 108.750 H9 C4 H11 108.750
H10 C4 H11 106.807

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