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Geometry for HOCHCCHOH (allenediol) 1A C2

1910171554
InChI=1S/C3H4O2/c4-2-1-3-5/h2-5H/t1-/m0/s1 INChIKey=AGRXSXQEULWPJL-SFOWXEAESA-N

HF/STO-3G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3666   0.0000 0.3666 0.0000
C2 0.0000 1.2905 0.3720   1.2369 0.3720 -0.3680
C3 0.0000 -1.2905 0.3720   -1.2369 0.3720 0.3680
O4 0.7970 2.1234 -0.4248   2.2625 -0.4248 0.1584
O5 -0.7970 -2.1234 -0.4248   -2.2625 -0.4248 -0.1584
H6 -0.6495 1.8802 1.0207   1.6170 1.0207 -1.1586
H7 0.6495 -1.8802 1.0207   -1.6170 1.0207 1.1586
H8 1.3615 1.5061 -0.9544   1.8318 -0.9544 0.8755
H9 -1.3615 -1.5061 -0.9544   -1.8318 -0.9544 -0.8755
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9
C1 1.2905 1.2905 2.4021 2.4021 2.0940 2.0940 2.4222 2.4222
C2 1.2905 2.5810 1.4014 3.5951 1.0910 3.3009 1.9130 3.3814
C3 1.2905 2.5810 3.5951 1.4014 3.3009 1.0910 3.3814 1.9130
O4 2.4021 1.4014 3.5951 4.5361 2.0593 4.2591 0.9900 4.2560
O5 2.4021 3.5951 1.4014 4.5361 4.2591 2.0593 4.2560 0.9900
H6 2.0940 1.0910 3.3009 2.0593 4.2591 3.9784 2.8433 3.9843
H7 2.0940 3.3009 1.0910 4.2591 2.0593 3.9784 3.9843 2.8433
H8 2.4222 1.9130 3.3814 0.9900 4.2560 2.8433 3.9843 4.0606
H9 2.4222 3.3814 1.9130 4.2560 0.9900 3.9843 2.8433 4.0606
Maximum atom distance is 4.5361Å between atoms O4 and O5.
picture of allenediol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O4 126.295 C1 C3 O5 126.295
C2 C1 C3 179.513
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 122.891 C1 C3 H7 122.891
C2 O4 H8 104.943 C3 O5 H9 104.943
O4 C2 H6 110.813 O5 C3 H7 110.813

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