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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

B2PLYP/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.1017 0.0000   -0.0064 -1.1017 0.0000
C2 1.2372 0.3670 0.0000   -1.2393 -0.3598 0.0000
C3 -1.1867 0.4256 0.0000   1.1842 -0.4325 0.0000
O4 1.3020 -0.8774 0.0000   -1.2969 0.8850 0.0000
O5 -1.2986 -0.8949 0.0000   1.3038 0.8874 0.0000
H6 -0.3618 -1.2490 0.0000   0.3690 1.2469 0.0000
H7 0.0061 2.1836 0.0000   -0.0189 -2.1835 0.0000
H8 2.1741 0.9478 0.0000   -2.1796 -0.9351 0.0000
H9 -2.1485 0.9307 0.0000   2.1430 -0.9432 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9
C1 1.4389 1.3657 2.3690 2.3818 2.3784 1.0819 2.1796 2.1553
C2 1.4389 2.4246 1.2461 2.8325 2.2734 2.1944 1.1024 3.4323
C3 1.3657 2.4246 2.8092 1.3253 1.8668 2.1244 3.4011 1.0863
O4 2.3690 1.2461 2.8092 2.6007 1.7048 3.3240 2.0229 3.8955
O5 2.3818 2.8325 1.3253 2.6007 1.0015 3.3436 3.9314 2.0137
H6 2.3784 2.2734 1.8668 1.7048 1.0015 3.4523 3.3551 2.8184
H7 1.0819 2.1944 2.1244 3.3240 3.3436 3.4523 2.4955 2.4924
H8 2.1796 1.1024 3.4011 2.0229 3.9314 3.3551 2.4955 4.3226
H9 2.1553 3.4323 1.0863 3.8955 2.0137 2.8184 2.4924 4.3226
Maximum atom distance is 4.3226Å 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 123.686 C1 C3 O5 124.516
C2 C1 C3 119.624
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 117.502 C1 C3 H9 122.625
C2 C1 H7 120.379 C3 C1 H7 119.996
C3 O5 H6 105.859 O4 C2 H8 118.813
O5 C3 H9 112.859

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