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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/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.1011 0.0000   -0.0004 -1.1011 0.0000
C2 1.2389 0.3483 0.0000   -1.2390 -0.3478 0.0000
C3 -1.1778 0.4314 0.0000   1.1777 -0.4318 0.0000
O4 1.2826 -0.8780 0.0000   -1.2823 0.8784 0.0000
O5 -1.2880 -0.8846 0.0000   1.2883 0.8841 0.0000
H6 -0.3743 -1.2418 0.0000   0.3748 1.2417 0.0000
H7 0.0155 2.1847 0.0000   -0.0164 -2.1847 0.0000
H8 2.1769 0.9368 0.0000   -2.1773 -0.9360 0.0000
H9 -2.1416 0.9362 0.0000   2.1412 -0.9371 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9
C1 1.4497 1.3549 2.3583 2.3668 2.3726 1.0838 2.1831 2.1479
C2 1.4497 2.4182 1.2270 2.8116 2.2652 2.2066 1.1074 3.4312
C3 1.3549 2.4182 2.7871 1.3206 1.8562 2.1209 3.3926 1.0880
O4 2.3583 1.2270 2.7871 2.5706 1.6964 3.3145 2.0231 3.8751
O5 2.3668 2.8116 1.3206 2.5706 0.9810 3.3347 3.9144 2.0110
H6 2.3726 2.2652 1.8562 1.6964 0.9810 3.4487 3.3549 2.8049
H7 1.0838 2.2066 2.1209 3.3145 3.3347 3.4487 2.4958 2.4924
H8 2.1831 1.1074 3.3926 2.0231 3.9144 3.3549 2.4958 4.3185
H9 2.1479 3.4312 1.0880 3.8751 2.0110 2.8049 2.4924 4.3185
Maximum atom distance is 4.3185Å 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 123.326 C1 C3 O5 124.405
C2 C1 C3 119.094
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.612 C1 C3 H9 122.731
C2 C1 H7 120.464 C3 C1 H7 120.443
C3 O5 H6 106.572 O4 C2 H8 120.062
O5 C3 H9 112.864

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