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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

B2PLYP/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 3.0533 -0.7392 0.0969   3.0585 -0.7174 0.0969
H2 1.9128 -0.4416 1.4278   1.9159 -0.4279 1.4278
H3 2.3856 0.8913 0.3416   2.3792 0.9083 0.3416
C4 2.1720 -0.1738 0.4007   2.1731 -0.1583 0.4007
O5 1.0975 -0.5268 -0.4830   1.1012 -0.5190 -0.4830
O6 -0.0583 1.3667 -0.1139   -0.0680 1.3662 -0.1139
C7 -0.0465 0.1410 -0.2046   -0.0475 0.1406 -0.2046
H8 -1.1081 -1.6968 -0.1232   -1.0960 -1.7047 -0.1232
C9 -1.1968 -0.6573 -0.0386   -1.1920 -0.6659 -0.0387
H10 -3.2316 -0.7435 0.3673   -3.2262 -0.7665 0.3673
H11 -2.5042 0.9115 0.3158   -2.5106 0.8936 0.3158
C12 -2.3990 -0.1266 0.2341   -2.3980 -0.1437 0.2341
Atom - Atom Distances (Å)
  H1 H2 H3 C4 O5 O6 C7 H8 C9 H10 H11 C12
H1 1.7778 1.7788 1.0903 2.0510 3.7631 3.2364 4.2759 4.2530 6.2907 5.8016 5.4884
H2 1.7778 1.7832 1.0926 2.0793 3.0874 2.6159 3.6204 3.4448 5.2613 4.7516 4.4851
H3 1.7788 1.7832 1.0879 2.0857 2.5310 2.6031 4.3727 3.9212 5.8503 4.8899 4.8928
C4 1.0903 1.0926 1.0879 1.4353 2.7590 2.3210 3.6542 3.4315 5.4336 4.8012 4.5743
O5 2.0510 2.0793 2.0857 1.4353 2.2488 1.3536 2.5226 2.3406 4.4171 3.9597 3.5917
O6 3.7631 3.0874 2.5310 2.7590 2.2488 1.2291 3.2384 2.3235 3.8411 2.5248 2.7982
C7 3.2364 2.6159 2.6031 2.3210 1.3536 1.2291 2.1240 1.4099 3.3547 2.6277 2.4080
H8 4.2759 3.6204 4.3727 3.6542 2.5226 3.2384 2.1240 1.0467 2.3787 2.9909 2.0639
C9 4.2530 3.4448 3.9212 3.4315 2.3406 2.3235 1.4099 1.0467 2.0767 2.0728 1.3422
H10 6.2907 5.2613 5.8503 5.4336 4.4171 3.8411 3.3547 2.3787 2.0767 1.8086 1.0447
H11 5.8016 4.7516 4.8899 4.8012 3.9597 2.5248 2.6277 2.9909 2.0728 1.8086 1.0466
C12 5.4884 4.4851 4.8928 4.5743 3.5917 2.7982 2.4080 2.0639 1.3422 1.0447 1.0466
Maximum atom distance is 6.2907Å 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 112.625 O5 C7 O6 121.013
O5 C7 C9 115.747 O6 C7 C9 123.239
C7 C9 C12 122.058
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C4 H2 109.063 H1 C4 H3 109.499
H1 C4 O5 107.821 H2 C4 H3 109.726
H2 C4 O5 109.938 H3 C4 O5 110.754
C7 C9 H8 118.928 H8 C9 C12 119.012
C9 C12 H10 120.410 C9 C12 H11 119.876
H10 C12 H11 119.715

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