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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

B3PW91/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -3.0257 -0.8942 -0.0022   -3.0319 0.8729 -0.0022
H2 -2.4099 0.5406 -0.8880   -2.4061 -0.5576 -0.8880
H3 -2.4117 0.5373 0.8900   -2.4078 -0.5542 0.8901
C4 -2.2925 -0.0869 -0.0000   -2.2931 0.0708 -0.0000
O5 -1.0146 -0.7252 0.0001   -1.0197 0.7180 0.0001
O6 -0.0627 1.3237 -0.0000   -0.0534 -1.3241 0.0000
C7 0.0416 0.1152 0.0000   0.0424 -0.1149 0.0000
H8 1.2391 -1.7305 -0.0001   1.2269 1.7392 -0.0002
C9 1.3130 -0.6467 -0.0000   1.3084 0.6559 -0.0001
H10 3.4280 -0.5481 -0.0000   3.4240 0.5722 -0.0000
H11 2.5177 1.0765 0.0001   2.5252 -1.0588 0.0001
C12 2.4848 -0.0098 0.0000   2.4846 0.0273 0.0000
Atom - Atom Distances (Å)
  H1 H2 H3 C4 O5 O6 C7 H8 C9 H10 H11 C12
H1 1.7952 1.7951 1.0905 2.0182 3.7011 3.2291 4.3460 4.3458 6.4630 5.8833 5.5810
H2 1.7952 1.7780 1.0936 2.0828 2.6289 2.6419 4.3888 4.0073 6.0046 5.0356 5.0049
H3 1.7951 1.7780 1.0937 2.0827 2.6321 2.6436 4.3890 4.0084 6.0060 5.0380 5.0066
C4 1.0905 1.0936 1.0937 1.4285 2.6385 2.3429 3.8954 3.6487 5.7391 4.9490 4.7779
O5 2.0182 2.0828 2.0827 1.4285 2.2592 1.3497 2.4678 2.3289 4.4461 3.9652 3.5717
O6 3.7011 2.6289 2.6321 2.6385 2.2592 1.2130 3.3201 2.4031 3.9609 2.5923 2.8754
C7 3.2291 2.6419 2.6436 2.3429 1.3497 1.2130 2.2002 1.4822 3.4507 2.6562 2.4464
H8 4.3460 4.3888 4.3890 3.8954 2.4678 3.3201 2.2002 1.0864 2.4878 3.0845 2.1243
C9 4.3458 4.0073 4.0084 3.6487 2.3289 2.4031 1.4822 1.0864 2.1173 2.1025 1.3336
H10 6.4630 6.0046 6.0060 5.7391 4.4461 3.9609 3.4507 2.4878 2.1173 1.8623 1.0860
H11 5.8833 5.0356 5.0380 4.9490 3.9652 2.5923 2.6562 3.0845 2.1025 1.8623 1.0868
C12 5.5810 5.0049 5.0066 4.7779 3.5717 2.8754 2.4464 2.1243 1.3336 1.0860 1.0868
Maximum atom distance is 6.4630Å 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 114.954 O5 C7 O6 123.575
O5 C7 C9 110.562 O6 C7 C9 125.863
C7 C9 C12 120.545
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C4 H2 110.551 H1 C4 H3 110.543
H1 C4 O5 105.706 H2 C4 H3 108.758
H2 C4 O5 110.638 H3 C4 O5 110.634
C7 C9 H8 117.030 H8 C9 C12 122.425
C9 C12 H10 121.761 C9 C12 H11 120.263
H10 C12 H11 117.976

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