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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

wB97X-D/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.0976 0.0000   0.0032 1.0976 0.0000
C2 1.2381 0.3458 0.0000   1.2391 0.3422 0.0000
C3 -1.1754 0.4306 0.0000   -1.1742 0.4340 0.0000
O4 1.2800 -0.8745 0.0000   1.2774 -0.8783 0.0000
O5 -1.2864 -0.8823 0.0000   -1.2890 -0.8785 0.0000
H6 -0.3790 -1.2407 0.0000   -0.3827 -1.2396 0.0000
H7 0.0152 2.1792 0.0000   0.0216 2.1792 0.0000
H8 2.1752 0.9335 0.0000   2.1779 0.9271 0.0000
H9 -2.1359 0.9386 0.0000   -2.1331 0.9448 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9
C1 1.4484 1.3515 2.3511 2.3611 2.3688 1.0817 2.1814 2.1418
C2 1.4484 2.4150 1.2211 2.8073 2.2654 2.2038 1.1061 3.4256
C3 1.3515 2.4150 2.7807 1.3175 1.8513 2.1155 3.3882 1.0865
O4 2.3511 1.2211 2.7807 2.5664 1.6990 3.3053 2.0175 3.8673
O5 2.3611 2.8073 1.3175 2.5664 0.9756 3.3267 3.9089 2.0093
H6 2.3688 2.2654 1.8513 1.6990 0.9756 3.4426 3.3543 2.7993
H7 1.0817 2.2038 2.1155 3.3053 3.3267 3.4426 2.4935 2.4832
H8 2.1814 1.1061 3.3882 2.0175 3.9089 3.3543 2.4935 4.3111
H9 2.1418 3.4256 1.0865 3.8673 2.0093 2.7993 2.4832 4.3111
Maximum atom distance is 4.3111Å 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 123.235 C1 C3 O5 124.404
C2 C1 C3 119.159
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.642 C1 C3 H9 122.550
C2 C1 H7 120.463 C3 C1 H7 120.378
C3 O5 H6 106.725 O4 C2 H8 120.122
O5 C3 H9 113.045

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