return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C3H4O (allenol) 1A' CS

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

CCD/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6667 -0.4886 0.0000   -0.3117 0.7655 0.0000
C2 0.0000 0.6455 0.0000   0.6261 -0.1570 0.0000
C3 -0.6538 1.7883 0.0000   1.5755 -1.0692 0.0000
O4 0.1115 -1.7537 0.0000   -1.6739 0.5347 0.0000
H5 1.7463 -0.5282 0.0000   -0.0876 1.8223 0.0000
H6 -0.9333 2.2801 0.9241   1.9846 -1.4599 0.9241
H7 -0.9333 2.2801 -0.9241   1.9846 -1.4599 -0.9241
H8 -0.8488 -1.6740 0.0000   -1.8301 -0.4161 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8
C1 1.3155 2.6321 1.3816 1.0803 3.3286 3.3286 1.9240
C2 1.3155 1.3166 2.4018 2.1041 2.0969 2.0969 2.4699
C3 2.6321 1.3166 3.6237 3.3357 1.0835 1.0835 3.4678
O4 1.3816 2.4018 3.6237 2.0431 4.2682 4.2682 0.9636
H5 1.0803 2.1041 3.3357 2.0431 3.9901 3.9901 2.8367
H6 3.3286 2.0969 1.0835 4.2682 3.9901 1.8482 4.0615
H7 3.3286 2.0969 1.0835 4.2682 3.9901 1.8482 4.0615
H8 1.9240 2.4699 3.4678 0.9636 2.8367 4.0615 4.0615
Maximum atom distance is 4.2682Å 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 179.323 C2 C1 O4 125.854
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O4 H8 108.948 C2 C1 H5 122.557
C2 C3 H6 121.472 C2 C3 H7 121.472
O4 C1 H5 111.589 H6 C3 H7 117.056

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