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 (Methylketene) 1A' CS

1910171554
InChI=1S/C3H4O/c1-2-3-4/h2H,1H3 INChIKey=UYLUJGRCKKSWHS-UHFFFAOYSA-N

B97D3/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.7671 0.1320 -0.0000   -0.7648 0.1447 -0.0000
C2 0.4782 0.5752 -0.0000   0.4876 0.5672 -0.0000
C3 1.6897 -0.3368 0.0000   1.6838 -0.3647 0.0000
O4 -1.8794 -0.2701 0.0000   -1.8836 -0.2390 0.0000
H5 0.6073 1.6580 0.0000   0.6347 1.6477 0.0000
H6 1.3943 -1.3942 -0.0001   1.3710 -1.4171 -0.0001
H7 2.3149 -0.1626 -0.8899   2.3118 -0.2009 -0.8899
H8 2.3147 -0.1628 0.8901   2.3117 -0.2011 0.8901
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8
C1 1.3218 2.5011 1.1828 2.0537 2.6459 3.2214 3.2213
C2 1.3218 1.5164 2.5046 1.0904 2.1721 2.1702 2.1702
C3 2.5011 1.5164 3.5697 2.2695 1.0979 1.1015 1.1015
O4 1.1828 2.5046 3.5697 3.1466 3.4613 4.2890 4.2889
H5 2.0537 1.0904 2.2695 3.1466 3.1520 2.6499 2.6500
H6 2.6459 2.1721 1.0979 3.4613 3.1520 1.7765 1.7765
H7 3.2214 2.1702 1.1015 4.2890 2.6499 1.7765 1.7800
H8 3.2213 2.1702 1.1015 4.2889 2.6500 1.7765 1.7800
Maximum atom distance is 4.2890Å between atoms O4 and H7.
picture of Methylketene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 123.499 C2 C1 O4 179.509
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 116.352 C2 C3 H6 111.243
C2 C3 H7 111.054 C2 C3 H8 111.057
C3 C2 H5 120.149 H6 C3 H7 107.731
H6 C3 H8 107.731 H7 C3 H8 107.865

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