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Geometry for C3H4O (allenol) 1A' CS

1910171554
InChI=1S/C3H4O/c1-2-3-4/h3-4H,1H2 INChIKey=YQTVBZHHWNMNKX-UHFFFAOYSA-N

CID/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6588 -0.4850 0.0000   -0.3092 0.7575 0.0000
C2 0.0000 0.6415 0.0000   0.6220 -0.1569 0.0000
C3 -0.6490 1.7731 0.0000   1.5606 -1.0629 0.0000
O4 0.1138 -1.7413 0.0000   -1.6606 0.5363 0.0000
H5 1.7379 -0.5226 0.0000   -0.0817 1.8129 0.0000
H6 -0.9309 2.2686 0.9210   1.9721 -1.4574 0.9210
H7 -0.9309 2.2686 -0.9210   1.9721 -1.4574 -0.9210
H8 -0.8460 -1.6616 0.0000   -1.8180 -0.4140 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8
C1 1.3050 2.6096 1.3694 1.0797 3.3103 3.3103 1.9102
C2 1.3050 1.3046 2.3855 2.0917 2.0886 2.0886 2.4535
C3 2.6096 1.3046 3.5963 3.3118 1.0831 1.0831 3.4403
O4 1.3694 2.3855 3.5963 2.0304 4.2449 4.2449 0.9632
H5 1.0797 2.0917 3.3118 2.0304 3.9701 3.9701 2.8237
H6 3.3103 2.0886 1.0831 4.2449 3.9701 1.8420 4.0375
H7 3.3103 2.0886 1.0831 4.2449 3.9701 1.8420 4.0375
H8 1.9102 2.4535 3.4403 0.9632 2.8237 4.0375 4.0375
Maximum atom distance is 4.2449Å between atoms O4 and H6.
picture of allenol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 179.512 C2 C1 O4 126.227
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O4 H8 108.700 C2 C1 H5 122.319
C2 C3 H6 121.754 C2 C3 H7 121.754
O4 C1 H5 111.454 H6 C3 H7 116.492

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