return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

wB97X-D/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -3.0206 -0.8928 -0.0021   -3.0267 -0.8720 -0.0021
H2 -2.4065 0.5349 -0.8856   -2.4028 0.5515 -0.8856
H3 -2.4081 0.5319 0.8871   -2.4044 0.5485 0.8871
C4 -2.2931 -0.0873 -0.0002   -2.2937 -0.0715 -0.0002
O5 -1.0100 -0.7195 -0.0001   -1.0149 -0.7125 -0.0001
O6 -0.0649 1.3133 0.0002   -0.0559 1.3138 0.0002
C7 0.0442 0.1140 0.0003   0.0450 0.1137 0.0003
H8 1.2465 -1.7199 -0.0001   1.2346 -1.7284 -0.0001
C9 1.3163 -0.6417 0.0000   1.3119 -0.6507 0.0000
H10 3.4140 -0.5461 -0.0003   3.4101 -0.5696 -0.0003
H11 2.5071 1.0744 -0.0000   2.5144 1.0571 -0.0000
C12 2.4770 -0.0073 -0.0001   2.4769 -0.0244 -0.0001
Atom - Atom Distances (Å)
  H1 H2 H3 C4 O5 O6 C7 H8 C9 H10 H11 C12
H1 1.7877 1.7877 1.0854 2.0181 3.6883 3.2260 4.3465 4.3443 6.4439 5.8673 5.5685
H2 1.7877 1.7727 1.0881 2.0756 2.6218 2.6397 4.3832 4.0036 5.9859 5.0219 4.9927
H3 1.7877 1.7727 1.0881 2.0755 2.6244 2.6410 4.3833 4.0045 5.9872 5.0240 4.9942
C4 1.0854 1.0881 1.0881 1.4304 2.6319 2.3460 3.8979 3.6518 5.7255 4.9388 4.7708
O5 2.0181 2.0756 2.0755 1.4304 2.2417 1.3439 2.4683 2.3276 4.4273 3.9481 3.5590
O6 3.6883 2.6218 2.6244 2.6319 2.2417 1.2043 3.3046 2.3937 3.9447 2.5831 2.8645
C7 3.2260 2.6397 2.6410 2.3460 1.3439 1.2043 2.1929 1.4797 3.4338 2.6435 2.4358
H8 4.3465 4.3832 4.3833 3.8979 2.4683 3.3046 2.1929 1.0805 2.4649 3.0655 2.1088
C9 4.3443 4.0036 4.0045 3.6518 2.3276 2.3937 1.4797 1.0805 2.0998 2.0887 1.3227
H10 6.4439 5.9859 5.9872 5.7255 4.4273 3.9447 3.4338 2.4649 2.0998 1.8570 1.0808
H11 5.8673 5.0219 5.0240 4.9388 3.9481 2.5831 2.6435 3.0655 2.0887 1.8570 1.0821
C12 5.5685 4.9927 4.9942 4.7708 3.5590 2.8645 2.4358 2.1088 1.3227 1.0808 1.0821
Maximum atom distance is 6.4439Å 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 115.441 O5 C7 O6 123.132
O5 C7 C9 110.956 O6 C7 C9 125.911
C7 C9 C12 120.629
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C4 H2 110.674 H1 C4 H3 110.666
H1 C4 O5 105.862 H2 C4 H3 109.095
H2 C4 O5 110.261 H3 C4 O5 110.256
C7 C9 H8 117.004 H8 C9 C12 122.367
C9 C12 H10 121.438 C9 C12 H11 120.251
H10 C12 H11 118.311

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