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Geometry for (1-Propene, 2-methoxy-) 1A C1

1910171554
InChI=1S/C4H8O/c1-4(2)5-3/h1H2,2-3H3 INChIKey=YOWQWFMSQCOSBA-UHFFFAOYSA-N

B3LYP/LANL2DZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.8852 -0.0710 0.1666   -1.8871 0.0581 0.1489
H2 1.9013 0.0169 1.2626   -1.9122 -0.0091 1.2461
H3 2.6923 -0.7325 -0.1571   -2.6968 0.7065 -0.1944
H4 2.0289 0.9207 -0.2828   -2.0186 -0.9431 -0.2828
O5 0.6577 -0.7097 -0.2964   -0.6609 0.6983 -0.3155
C6 -0.6139 1.4317 -0.0372   0.6261 -1.4269 -0.0046
H7 -0.0212 1.8612 0.7820   0.0298 -1.8458 0.8174
H8 -0.2208 1.8333 -0.9816   0.2447 -1.8496 -0.9446
H9 -1.6455 1.7762 0.0785   1.6595 -1.7603 0.1266
C10 -0.5787 -0.0822 -0.0347   0.5783 0.0865 -0.0313
C11 -1.6580 -0.8766 0.1243   1.6494 0.8929 0.1220
H12 -2.6488 -0.4525 0.2456   2.6427 0.4796 0.2600
H13 -1.5556 -1.9571 0.1100   1.5382 1.9719 0.0862
Atom - Atom Distances (Å)
  C1 H2 H3 H4 O5 C6 H7 H8 H9 C10 C11 H12 H13
C1 1.0996 1.0926 1.0983 1.4591 2.9232 2.7832 3.0627 3.9857 2.4721 3.6338 4.5507 3.9242
H2 1.0996 1.7896 1.7948 2.1224 3.1650 2.7071 3.5831 4.1324 2.8006 3.8422 4.6859 4.1443
H3 1.0926 1.7896 1.7858 2.0394 3.9533 3.8694 3.9685 5.0165 3.3372 4.3617 5.3635 4.4289
H4 1.0983 1.7948 1.7858 2.1304 2.7029 2.4942 2.5263 3.7899 2.8048 4.1218 4.9037 4.6136
O5 1.4591 2.1224 2.0394 2.1304 2.5040 2.8694 2.7764 3.4095 1.4110 2.3595 3.3605 2.5729
C6 2.9232 3.1650 3.9533 2.7029 2.5040 1.0985 1.0989 1.0938 1.5144 2.5387 2.7878 3.5203
H7 2.7832 2.7071 3.8694 2.4942 2.8694 1.0985 1.7751 1.7721 2.1805 3.2569 3.5419 4.1695
H8 3.0627 3.5831 3.9685 2.5263 2.7764 1.0989 1.7751 1.7768 2.1665 3.2607 3.5534 4.1642
H9 3.9857 4.1324 5.0165 3.7899 3.4095 1.0938 1.7721 1.7768 2.1458 2.6533 2.4499 3.7345
C10 2.4721 2.8006 3.3372 2.8048 1.4110 1.5144 2.1805 2.1665 2.1458 1.3495 2.1216 2.1191
C11 3.6338 3.8422 4.3617 4.1218 2.3595 2.5387 3.2569 3.2607 2.6533 1.3495 1.0846 1.0853
H12 4.5507 4.6859 5.3635 4.9037 3.3605 2.7878 3.5419 3.5534 2.4499 2.1216 1.0846 1.8647
H13 3.9242 4.1443 4.4289 4.6136 2.5729 3.5203 4.1695 4.1642 3.7345 2.1191 1.0853 1.8647
Maximum atom distance is 5.3635Å between atoms H3 and H12.
picture of 1-Propene, 2-methoxy-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O5 C10 118.924 O5 C10 C6 117.687
O5 C10 C11 117.441 C6 C10 C11 124.759
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 109.444 H2 C1 H4 109.499
H2 C1 O5 111.321 H3 C1 H4 109.197
H3 C1 O5 105.209 H4 C1 O5 112.055
H7 C6 H8 107.760 H7 C6 H9 107.869
H7 C6 C10 112.154 H8 C6 H9 108.254
H8 C6 C10 111.003 H9 C6 C10 109.668
C10 C11 H12 120.905 C10 C11 H13 120.599
H12 C11 H13 118.480

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