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Geometry for C3H4O2 (propenalol) 1A' CS

1910171554
InChI=1S/C3H4O2/c4-2-1-3-5/h1-4H/b2-1- INChIKey=GMSHJLUJOABYOM-UPHRSURJSA-N

MP2=FULL/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.1559 0.0000   -0.0007 -1.1559 0.0000
C2 1.2456 0.3614 0.0000   -1.2459 -0.3607 0.0000
C3 -1.1921 0.4498 0.0000   1.1918 -0.4506 0.0000
O4 1.2212 -0.9315 0.0000   -1.2206 0.9323 0.0000
O5 -1.2447 -0.9130 0.0000   1.2453 0.9122 0.0000
H6 -0.2116 -1.1489 0.0000   0.2123 1.1487 0.0000
H7 0.0299 2.2492 0.0000   -0.0313 -2.2492 0.0000
H8 2.2268 0.8978 0.0000   -2.2274 -0.8964 0.0000
H9 -2.1782 0.9546 0.0000   2.1776 -0.9560 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9
C1 1.4774 1.3855 2.4184 2.4145 2.3145 1.0937 2.2417 2.1875
C2 1.4774 2.4393 1.2932 2.7975 2.0987 2.2454 1.1182 3.4748
C3 1.3855 2.4393 2.7806 1.3638 1.8754 2.1751 3.4481 1.1078
O4 2.4184 1.2932 2.7806 2.4659 1.4492 3.3965 2.0875 3.8876
O5 2.4145 2.7975 1.3638 2.4659 1.0597 3.4094 3.9154 2.0879
H6 2.3145 2.0987 1.8754 1.4492 1.0597 3.4067 3.1835 2.8796
H7 1.0937 2.2454 2.1751 3.3965 3.4094 3.4067 2.5793 2.5596
H8 2.2417 1.1182 3.4481 2.0875 3.9154 3.1835 2.5793 4.4054
H9 2.1875 3.4748 1.1078 3.8876 2.0879 2.8796 2.5596 4.4054
Maximum atom distance is 4.4054Å between atoms H8 and H9.
picture of propenalol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O4 121.447 C1 C3 O5 122.851
C2 C1 C3 116.830
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 118.807 C1 C3 H9 122.252
C2 C1 H7 120.966 C3 C1 H7 122.204
C3 O5 H6 100.650 O4 C2 H8 119.746
O5 C3 H9 114.897

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