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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

BLYP/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1211 -0.3340 0.0000   1.1569 -0.1734 0.0000
C2 0.0000 0.6314 0.0000   -0.2680 -0.5717 0.0000
C3 1.2972 0.2659 0.0000   -1.2874 0.3098 0.0000
C4 2.4644 1.2282 0.0000   -2.7527 -0.0661 0.0000
O5 -0.6584 -1.6681 0.0000   1.3041 1.2310 0.0000
O6 -2.3311 -0.0537 0.0000   2.1335 -0.9408 0.0000
H7 -0.3069 1.6784 0.0000   -0.4345 -1.6500 0.0000
H8 1.5328 -0.8020 0.0000   -1.0475 1.3767 0.0000
H9 2.1265 2.2762 0.0000   -2.8915 -1.1585 0.0000
H10 3.1022 1.0616 0.8878   -3.2595 0.3554 0.8878
H11 3.1022 1.0616 -0.8878   -3.2595 0.3554 -0.8878
H12 -1.4837 -2.2507 0.0000   2.2987 1.4082 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.4794 2.4916 3.9110 1.4121 1.2421 2.1708 2.6949 4.1665 4.5356 4.5356 1.9508
C2 1.4794 1.3477 2.5356 2.3918 2.4297 1.0911 2.0986 2.6884 3.2553 3.2553 3.2416
C3 2.4916 1.3477 1.5127 2.7504 3.6424 2.1373 1.0936 2.1746 2.1631 2.1631 3.7506
C4 3.9110 2.5356 1.5127 4.2591 4.9639 2.8076 2.2337 1.1011 1.1058 1.1058 5.2622
O5 1.4121 2.3918 2.7504 4.2591 2.3248 3.3649 2.3561 4.8283 4.7308 4.7308 1.0103
O6 1.2421 2.4297 3.6424 4.9639 2.3248 2.6641 3.9357 5.0298 5.6172 5.6172 2.3548
H7 2.1708 1.0911 2.1373 2.8076 3.3649 2.6641 3.0882 2.5057 3.5764 3.5764 4.1016
H8 2.6949 2.0986 1.0936 2.2337 2.3561 3.9357 3.0882 3.1349 2.5931 2.5931 3.3464
H9 4.1665 2.6884 2.1746 1.1011 4.8283 5.0298 2.5057 3.1349 1.7932 1.7932 5.7902
H10 4.5356 3.2553 2.1631 1.1058 4.7308 5.6172 3.5764 2.5931 1.7932 1.7756 5.7262
H11 4.5356 3.2553 2.1631 1.1058 4.7308 5.6172 3.5764 2.5931 1.7932 1.7756 5.7262
H12 1.9508 3.2416 3.7506 5.2622 1.0103 2.3548 4.1016 3.3464 5.7902 5.7262 5.7262
Maximum atom distance is 5.7902Å 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 123.538 C2 C1 O5 111.600
C2 C1 O6 126.229 C2 C3 C4 124.764
O5 C1 O6 122.172
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 114.393 C1 O5 H12 106.088
C2 C3 H8 118.173 C3 C2 H7 122.070
C3 C4 H9 111.632 C3 C4 H10 110.436
C3 C4 H11 110.436 C4 C3 H8 117.064
H9 C4 H10 108.689 H9 C4 H11 108.689
H10 C4 H11 106.812

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