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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

B3LYP/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.1289 0.0000   -0.0067 -1.1289 0.0000
C2 1.2516 0.3887 0.0000   -1.2538 -0.3812 0.0000
C3 -1.2022 0.4392 0.0000   1.1996 -0.4463 0.0000
O4 1.2934 -0.8960 0.0000   -1.2880 0.9037 0.0000
O5 -1.2899 -0.9193 0.0000   1.2953 0.9116 0.0000
H6 -0.3545 -1.3075 0.0000   0.3623 1.3054 0.0000
H7 0.0059 2.2130 0.0000   -0.0190 -2.2130 0.0000
H8 2.1983 0.9502 0.0000   -2.2039 -0.9371 0.0000
H9 -2.1741 0.9262 0.0000   2.1685 -0.9391 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9
C1 1.4541 1.3860 2.4028 2.4205 2.4621 1.0841 2.2056 2.1835
C2 1.4541 2.4543 1.2854 2.8582 2.3359 2.2091 1.1007 3.4675
C3 1.3860 2.4543 2.8303 1.3613 1.9415 2.1462 3.4387 1.0871
O4 2.4028 1.2854 2.8303 2.5834 1.6985 3.3651 2.0561 3.9171
O5 2.4205 2.8582 1.3613 2.5834 1.0128 3.3897 3.9576 2.0463
H6 2.4621 2.3359 1.9415 1.6985 1.0128 3.5389 3.4079 2.8810
H7 1.0841 2.2091 2.1462 3.3651 3.3897 3.5389 2.5301 2.5314
H8 2.2056 1.1007 3.4387 2.0561 3.9576 3.4079 2.5301 4.3724
H9 2.1835 3.4675 1.0871 3.9171 2.0463 2.8810 2.5314 4.3724
Maximum atom distance is 4.3724Å 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 122.469 C1 C3 O5 123.538
C2 C1 C3 119.552
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 118.724 C1 C3 H9 123.538
C2 C1 H7 120.293 C3 C1 H7 120.154
C3 O5 H6 108.847 O4 C2 H8 118.807
O5 C3 H9 112.924

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