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Geometry for C4H6O2 (2-Propenoic acid, methyl ester) 1A C1

1910171554
InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3 INChIKey=BAPJBEWLBFYGME-UHFFFAOYSA-N

B3LYP/LANL2DZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 3.0644 -0.9328 -0.0012   3.0582 0.9531 -0.0011
H2 2.4854 0.5216 0.8924   2.4888 -0.5051 0.8924
H3 2.4844 0.5228 -0.8922   2.4878 -0.5062 -0.8922
C4 2.3603 -0.0997 -0.0002   2.3596 0.1154 -0.0002
O5 1.0278 -0.7271 0.0001   1.0229 0.7339 0.0001
O6 0.0492 1.3665 0.0002   0.0582 -1.3661 0.0001
C7 -0.0639 0.1260 0.0002   -0.0630 -0.1264 0.0002
H8 -1.2268 -1.7320 0.0005   -1.2382 1.7238 0.0005
C9 -1.3289 -0.6507 0.0001   -1.3332 0.6419 0.0002
H10 -3.4580 -0.5986 -0.0003   -3.4619 0.5757 -0.0003
H11 -2.5935 1.0524 -0.0006   -2.5864 -1.0696 -0.0006
C12 -2.5294 -0.0336 -0.0002   -2.5296 0.0168 -0.0002
Atom - Atom Distances (Å)
  H1 H2 H3 C4 O5 O6 C7 H8 C9 H10 H11 C12
H1 1.8025 1.8025 1.0908 2.0470 3.7919 3.3026 4.3650 4.4024 6.5310 5.9961 5.6657
H2 1.8025 1.7846 1.0948 2.1166 2.7286 2.7297 4.4333 4.0889 6.1136 5.1840 5.1239
H3 1.8025 1.7846 1.0947 2.1166 2.7274 2.7290 4.4333 4.0884 6.1127 5.1827 5.1229
C4 1.0908 1.0948 1.0947 1.4728 2.7370 2.4347 3.9410 3.7301 5.8396 5.0860 4.8902
O5 2.0470 2.1166 2.1166 1.4728 2.3110 1.3855 2.4684 2.3579 4.4876 4.0348 3.6242
O6 3.7919 2.7286 2.7274 2.7370 2.3110 1.2456 3.3509 2.4430 4.0202 2.6612 2.9342
C7 3.3026 2.7297 2.7290 2.4347 1.3855 1.2456 2.1919 1.4844 3.4706 2.6939 2.4707
H8 4.3650 4.4333 4.4333 3.9410 2.4684 3.3509 2.1919 1.0861 2.5026 3.1017 2.1404
C9 4.4024 4.0889 4.0884 3.7301 2.3579 2.4430 1.4844 1.0861 2.1297 2.1213 1.3499
H10 6.5310 6.1136 6.1127 5.8396 4.4876 4.0202 3.4706 2.5026 2.1297 1.8637 1.0870
H11 5.9961 5.1840 5.1827 5.0860 4.0348 2.6612 2.6939 3.1017 2.1213 1.8637 1.0879
C12 5.6657 5.1239 5.1229 4.8902 3.6242 2.9342 2.4707 2.1404 1.3499 1.0870 1.0879
Maximum atom distance is 6.5310Å between atoms H1 and H10.
picture of 2-Propenoic acid, methyl ester
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C4 O5 C7 116.780 O5 C7 O6 122.800
O5 C7 C9 110.442 O6 C7 C9 126.758
C7 C9 C12 121.245
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C4 H2 111.121 H1 C4 H3 111.124
H1 C4 O5 104.992 H2 C4 H3 109.190
H2 C4 O5 110.180 H3 C4 O5 110.182
C7 C9 H8 116.155 H8 C9 C12 122.600
C9 C12 H10 121.477 C9 C12 H11 120.578
H10 C12 H11 117.945

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