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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/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.0974 0.0000   0.0000 -1.0974 0.0000
C2 1.2336 0.3635 0.0000   -1.2336 -0.3635 0.0000
C3 -1.1838 0.4244 0.0000   1.1838 -0.4244 0.0000
O4 1.2905 -0.8734 0.0000   -1.2905 0.8734 0.0000
O5 -1.2883 -0.8907 0.0000   1.2882 0.8908 0.0000
H6 -0.3542 -1.2488 0.0000   0.3541 1.2488 0.0000
H7 0.0086 2.1775 0.0000   -0.0085 -2.1775 0.0000
H8 2.1718 0.9409 0.0000   -2.1718 -0.9410 0.0000
H9 -2.1430 0.9317 0.0000   2.1430 -0.9317 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9
C1 1.4354 1.3617 2.3557 2.3690 2.3728 1.0801 2.1774 2.1494
C2 1.4354 2.4181 1.2382 2.8165 2.2629 2.1889 1.1016 3.4241
C3 1.3617 2.4181 2.7939 1.3193 1.8676 2.1201 3.3951 1.0852
O4 2.3557 1.2382 2.7939 2.5788 1.6869 3.3092 2.0171 3.8791
O5 2.3690 2.8165 1.3193 2.5788 1.0004 3.3310 3.9150 2.0130
H6 2.3728 2.2629 1.8676 1.6869 1.0004 3.4454 3.3430 2.8204
H7 1.0801 2.1889 2.1201 3.3092 3.3310 3.4454 2.4917 2.4862
H8 2.1774 1.1016 3.3951 2.0171 3.9150 3.3430 2.4917 4.3148
H9 2.1494 3.4241 1.0852 3.8791 2.0130 2.8204 2.4862 4.3148
Maximum atom distance is 4.3148Å 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 123.380 C1 C3 O5 124.162
C2 C1 C3 119.632
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 117.638 C1 C3 H9 122.507
C2 C1 H7 120.293 C3 C1 H7 120.074
C3 O5 H6 106.430 O4 C2 H8 118.982
O5 C3 H9 113.331

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