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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/6-31G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 3.0337 -0.8960 -0.0004   3.0273 0.9176 -0.0004
H2 2.4223 0.5378 0.8881   2.4261 -0.5206 0.8880
H3 2.4219 0.5384 -0.8878   2.4256 -0.5211 -0.8878
C4 2.3027 -0.0878 -0.0000   2.3020 0.1042 -0.0000
O5 1.0166 -0.7262 0.0001   1.0114 0.7334 0.0001
O6 0.0606 1.3268 -0.0000   0.0700 -1.3264 -0.0001
C7 -0.0439 0.1166 -0.0000   -0.0431 -0.1169 -0.0000
H8 -1.2412 -1.7296 -0.0002   -1.2535 1.7207 -0.0001
C9 -1.3176 -0.6468 -0.0001   -1.3222 0.6374 -0.0000
H10 -3.4320 -0.5514 0.0000   -3.4359 0.5269 0.0000
H11 -2.5241 1.0735 0.0002   -2.5164 -1.0915 0.0002
C12 -2.4908 -0.0117 0.0001   -2.4908 -0.0060 0.0001
Atom - Atom Distances (Å)
  H1 H2 H3 C4 O5 O6 C7 H8 C9 H10 H11 C12
H1 1.7942 1.7942 1.0898 2.0243 3.7122 3.2399 4.3555 4.3585 6.4749 5.8965 5.5948
H2 1.7942 1.7758 1.0929 2.0886 2.6437 2.6549 4.3990 4.0223 6.0206 5.0540 5.0228
H3 1.7942 1.7758 1.0929 2.0886 2.6430 2.6544 4.3988 4.0220 6.0203 5.0535 5.0224
C4 1.0898 1.0929 1.0929 1.4358 2.6511 2.3555 3.9057 3.6632 5.7534 4.9646 4.7940
O5 2.0243 2.0886 2.0886 1.4358 2.2647 1.3546 2.4707 2.3356 4.4520 3.9719 3.5794
O6 3.7122 2.6437 2.6430 2.6511 2.2647 1.2147 3.3221 2.4072 3.9656 2.5971 2.8812
C7 3.2399 2.6549 2.6544 2.3555 1.3546 1.2147 2.2004 1.4850 3.4533 2.6584 2.4502
H8 4.3555 4.3990 4.3988 3.9057 2.4707 3.3221 2.2004 1.0855 2.4875 3.0827 2.1242
C9 4.3585 4.0223 4.0220 3.6632 2.3356 2.4072 1.4850 1.0855 2.1165 2.1012 1.3340
H10 6.4749 6.0206 6.0203 5.7534 4.4520 3.9656 3.4533 2.4875 2.1165 1.8613 1.0850
H11 5.8965 5.0540 5.0535 4.9646 3.9719 2.5971 2.6584 3.0827 2.1012 1.8613 1.0858
C12 5.5948 5.0228 5.0224 4.7940 3.5794 2.8812 2.4502 2.1242 1.3340 1.0850 1.0858
Maximum atom distance is 6.4749Å 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 115.129 O5 C7 O6 123.540
O5 C7 C9 110.590 O6 C7 C9 125.871
C7 C9 C12 120.636
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C4 H2 110.574 H1 C4 H3 110.576
H1 C4 O5 105.735 H2 C4 H3 108.668
H2 C4 O5 110.641 H3 C4 O5 110.640
C7 C9 H8 116.900 H8 C9 C12 122.464
C9 C12 H10 121.747 C9 C12 H11 120.189
H10 C12 H11 118.064

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