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Geometry for C3H6O (Acetone enol) 1A' CS

1910171554
InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3 INChIKey=NARVIWMVBMUEOG-UHFFFAOYSA-N

PBEPBE/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.9318 -1.0805 0.0000   -1.3948 0.3006 0.0000
C2 0.0000 0.0955 0.0000   0.0838 0.0457 0.0000
C3 0.3738 1.3933 0.0000   1.0441 0.9954 0.0000
O4 -1.3130 -0.3260 0.0000   0.3426 -1.3088 0.0000
H5 1.9802 -0.7510 0.0000   -1.6076 1.3787 0.0000
H6 0.7549 -1.7111 0.8882   -1.8636 -0.1568 0.8882
H7 0.7549 -1.7111 -0.8882   -1.8636 -0.1568 -0.8882
H8 1.4303 1.6640 0.0000   0.7758 2.0525 0.0000
H9 -0.3563 2.2091 0.0000   2.1099 0.7452 0.0000
H10 -1.8942 0.4585 0.0000   1.3096 -1.4432 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.5005 2.5360 2.3683 1.0989 1.1036 1.1036 2.7894 3.5328 3.2179
C2 1.5005 1.3505 1.3790 2.1536 2.1500 2.1500 2.1227 2.1434 1.9286
C3 2.5360 1.3505 2.4086 2.6792 3.2513 3.2513 1.0906 1.0948 2.4531
O4 2.3683 1.3790 2.4086 3.3205 2.6426 2.6426 3.3891 2.7096 0.9763
H5 1.0989 2.1536 2.6792 3.3205 1.7922 1.7922 2.4768 3.7711 4.0588
H6 1.1036 2.1500 3.2513 2.6426 1.7922 1.7764 3.5547 4.1703 3.5374
H7 1.1036 2.1500 3.2513 2.6426 1.7922 1.7764 3.5547 4.1703 3.5374
H8 2.7894 2.1227 1.0906 3.3891 2.4768 3.5547 3.5547 1.8679 3.5363
H9 3.5328 2.1434 1.0948 2.7096 3.7711 4.1703 4.1703 1.8679 2.3301
H10 3.2179 1.9286 2.4531 0.9763 4.0588 3.5374 3.5374 3.5363 2.3301
Maximum atom distance is 4.1703Å between atoms H6 and H9.
picture of Acetone enol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 125.538 C1 C2 O4 110.595
C3 C2 O4 123.867
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 110.943 C2 C1 H6 110.380
C2 C1 H7 110.380 C2 C3 H8 120.442
C2 C3 H9 122.103 C2 O4 H10 108.734
H5 C1 H6 108.924 H5 C1 H7 108.924
H6 C1 H7 107.194 H8 C3 H9 117.456

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