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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

HF/SDD


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.0894 0.0000   -0.0200 -1.0892 0.0000
C2 1.2660 0.3717 0.0000   -1.2726 -0.3484 0.0000
C3 -1.1844 0.4378 0.0000   1.1761 -0.4595 0.0000
O4 1.3495 -0.8644 0.0000   -1.3334 0.8891 0.0000
O5 -1.3516 -0.8949 0.0000   1.3678 0.8699 0.0000
H6 -0.5341 -1.4024 0.0000   0.5598 1.3923 0.0000
H7 0.0099 2.1584 0.0000   -0.0496 -2.1579 0.0000
H8 2.1709 0.9662 0.0000   -2.1883 -0.9261 0.0000
H9 -2.1197 0.9580 0.0000   2.1017 -0.9968 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9
C1 1.4553 1.3518 2.3746 2.4009 2.5484 1.0690 2.1744 2.1237
C2 1.4553 2.4513 1.2389 2.9079 2.5274 2.1840 1.0826 3.4360
C3 1.3518 2.4513 2.8490 1.3432 1.9518 2.0944 3.3966 1.0702
O4 2.3746 1.2389 2.8490 2.7013 1.9589 3.3063 2.0064 3.9187
O5 2.4009 2.9079 1.3432 2.7013 0.9623 3.3431 3.9839 2.0057
H6 2.5484 2.5274 1.9518 1.9589 0.9623 3.6021 3.5954 2.8435
H7 1.0690 2.1840 2.0944 3.3063 3.3431 3.6021 2.4681 2.4446
H8 2.1744 1.0826 3.3966 2.0064 3.9839 3.5954 2.4681 4.2905
H9 2.1237 3.4360 1.0702 3.9187 2.0057 2.8435 2.4446 4.2905
Maximum atom distance is 4.2905Å 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 123.415 C1 C3 O5 125.968
C2 C1 C3 121.635
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 117.151 C1 C3 H9 122.102
C2 C1 H7 119.019 C3 C1 H7 119.346
C3 O5 H6 114.679 O4 C2 H8 119.434
O5 C3 H9 111.929

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