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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

PBE1PBE/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1183 -0.3772 0.0000   1.1735 -0.1255 0.0000
C2 0.0000 0.6396 0.0000   -0.2677 -0.5809 0.0000
C3 1.2987 0.3135 0.0000   -1.3106 0.2589 0.0000
C4 2.4398 1.3134 0.0000   -2.7656 -0.1717 0.0000
O5 -0.6174 -1.7011 0.0000   1.2727 1.2865 0.0000
O6 -2.3456 -0.1379 0.0000   2.1880 -0.8565 0.0000
H7 -0.3264 1.6860 0.0000   -0.4093 -1.6679 0.0000
H8 1.5777 -0.7495 0.0000   -1.1191 1.3410 0.0000
H9 2.0626 2.3434 0.0000   -2.8540 -1.2650 0.0000
H10 3.0758 1.1694 0.8867   -3.2829 0.2252 0.8867
H11 3.0758 1.1694 -0.8867   -3.2829 0.2252 -0.8867
H12 -1.4826 -2.2435 0.0000   2.2855 1.4170 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5114 2.5137 3.9393 1.4155 1.2505 2.2100 2.7215 4.1856 4.5572 4.5572 1.9015
C2 1.5114 1.3390 2.5311 2.4208 2.4711 1.0961 2.1021 2.6753 3.2446 3.2446 3.2420
C3 2.5137 1.3390 1.5173 2.7802 3.6721 2.1271 1.0990 2.1689 2.1626 2.1626 3.7780
C4 3.9393 2.5311 1.5173 4.2934 5.0007 2.7912 2.2358 1.0969 1.1007 1.1007 5.2950
O5 1.4155 2.4208 2.7802 4.2934 2.3304 3.3996 2.3924 4.8518 4.7608 4.7608 1.0212
O6 1.2505 2.4711 3.6721 5.0007 2.3304 2.7210 3.9707 5.0585 5.6468 5.6468 2.2756
H7 2.2100 1.0961 2.1271 2.7912 3.3996 2.7210 3.0915 2.4777 3.5535 3.5535 4.0961
H8 2.7215 2.1021 1.0990 2.2358 2.3924 3.9707 3.0915 3.1307 2.5909 2.5909 3.4055
H9 4.1856 2.6753 2.1689 1.0969 4.8518 5.0585 2.4777 3.1307 1.7863 1.7863 5.7972
H10 4.5572 3.2446 2.1626 1.1007 4.7608 5.6468 3.5535 2.5909 1.7863 1.7734 5.7631
H11 4.5572 3.2446 2.1626 1.1007 4.7608 5.6468 3.5535 2.5909 1.7863 1.7734 5.7631
H12 1.9015 3.2420 3.7780 5.2950 1.0212 2.2756 4.0961 3.4055 5.7972 5.7631 5.7631
Maximum atom distance is 5.7972Å 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 123.622 C2 C1 O5 111.555
C2 C1 O6 126.689 C2 C3 C4 124.674
O5 C1 O6 121.756
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 114.957 C1 O5 H12 101.358
C2 C3 H8 118.806 C3 C2 H7 121.421
C3 C4 H9 111.111 C3 C4 H10 110.386
C3 C4 H11 110.386 C4 C3 H8 116.521
H9 C4 H10 108.758 H9 C4 H11 108.758
H10 C4 H11 107.342

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