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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

PBEPBE/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 3.0519 -0.8976 -0.0005   3.0582 0.8757 -0.0005
H2 2.4195 0.5535 0.8984   2.4154 -0.5708 0.8984
H3 2.4191 0.5543 -0.8979   2.4151 -0.5716 -0.8979
C4 2.3038 -0.0856 -0.0000   2.3044 0.0691 -0.0000
O5 1.0206 -0.7400 -0.0001   1.0259 0.7326 -0.0001
O6 0.0651 1.3360 0.0000   0.0556 -1.3365 0.0000
C7 -0.0449 0.1175 -0.0001   -0.0457 -0.1172 -0.0001
H8 -1.2403 -1.7479 -0.0000   -1.2277 1.7568 -0.0000
C9 -1.3183 -0.6504 0.0000   -1.3137 0.6599 0.0000
H10 -3.4548 -0.5552 0.0003   -3.4507 0.5799 0.0003
H11 -2.5210 1.0915 0.0002   -2.5287 -1.0734 0.0002
C12 -2.5006 -0.0093 0.0002   -2.5005 0.0273 0.0002
Atom - Atom Distances (Å)
  H1 H2 H3 C4 O5 O6 C7 H8 C9 H10 H11 C12
H1 1.8203 1.8203 1.1041 2.0374 3.7296 3.2589 4.3756 4.3772 6.5157 5.9172 5.6231
H2 1.8203 1.7963 1.1086 2.1064 2.6386 2.6590 4.4156 4.0284 6.0450 5.0502 5.0330
H3 1.8203 1.7963 1.1086 2.1064 2.6379 2.6586 4.4156 4.0282 6.0449 5.0497 5.0327
C4 1.1041 1.1086 1.1086 1.4404 2.6519 2.3574 3.9146 3.6659 5.7777 4.9663 4.8051
O5 2.0374 2.1064 2.1064 1.4404 2.2853 1.3677 2.4754 2.3407 4.4792 3.9871 3.5962
O6 3.7296 2.6386 2.6379 2.6519 2.2853 1.2235 3.3489 2.4208 3.9958 2.5976 2.8971
C7 3.2589 2.6590 2.6586 2.3574 1.3677 1.2235 2.2156 1.4871 3.4756 2.6608 2.4590
H8 4.3756 4.4156 4.4156 3.9146 2.4754 3.3489 2.2156 1.1003 2.5153 3.1148 2.1474
C9 4.3772 4.0284 4.0282 3.6659 2.3407 2.4208 1.4871 1.1003 2.1386 2.1167 1.3449
H10 6.5157 6.0450 6.0449 5.7777 4.4792 3.9958 3.4756 2.5153 2.1386 1.8930 1.0993
H11 5.9172 5.0502 5.0497 4.9663 3.9871 2.5976 2.6608 3.1148 2.1167 1.8930 1.1010
C12 5.6231 5.0330 5.0327 4.8051 3.5962 2.8971 2.4590 2.1474 1.3449 1.0993 1.1010
Maximum atom distance is 6.5157Å 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 114.152 O5 C7 O6 123.669
O5 C7 C9 110.082 O6 C7 C9 126.250
C7 C9 C12 120.440
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C4 H2 110.710 H1 C4 H3 110.712
H1 C4 O5 105.633 H2 C4 H3 108.231
H2 C4 O5 110.784 H3 C4 O5 110.785
C7 C9 H8 117.023 H8 C9 C12 122.537
C9 C12 H10 121.758 C9 C12 H11 119.527
H10 C12 H11 118.715

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