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Geometry for C5H6O (2-methylfuran) 1A' CS

1910171554
InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3 INChIKey=VQKFNUFAXTZWDK-UHFFFAOYSA-N

MP2=FULL/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.0844 -0.2495 0.0000   -0.4273 1.0274 0.0000
C2 0.0000 0.6506 0.0000   0.6415 0.1088 0.0000
C3 0.5029 -1.5253 0.0000   -1.5879 0.2407 0.0000
C4 -1.2050 -0.0355 0.0000   0.1666 -1.1939 0.0000
C5 -0.8774 -1.4516 0.0000   -1.2844 -1.1079 0.0000
C6 0.3480 2.1421 0.0000   2.0537 0.7013 0.0000
H7 1.2030 -2.3712 0.0000   -2.5390 0.7895 0.0000
H8 -2.2035 0.4129 0.0000   0.7756 -2.1034 0.0000
H9 -1.5760 -2.2943 0.0000   -1.9984 -1.9375 0.0000
H10 -0.5834 2.7332 0.0000   2.7923 -0.1181 0.0000
H11 0.9371 2.4166 0.8941   2.2258 1.3280 0.8941
H12 0.9371 2.4166 -0.8941   2.2258 1.3280 -0.8941
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
O1 1.4093 1.4021 2.2994 2.3009 2.5024 2.1250 3.3540 3.3554 3.4173 2.8159 2.8159
C2 1.4093 2.2333 1.3866 2.2780 1.5315 3.2525 2.2163 3.3401 2.1628 2.1900 2.1900
C3 1.4021 2.2333 2.2664 1.3823 3.6707 1.0980 3.3288 2.2165 4.3949 4.0653 4.0653
C4 2.2994 1.3866 2.2664 1.4536 2.6746 3.3547 1.0946 2.2891 2.8376 3.3765 3.3765
C5 2.3009 2.2780 1.3823 1.4536 3.7969 2.2746 2.2880 1.0945 4.1952 4.3652 4.3652
C6 2.5024 1.5315 3.6707 2.6746 3.7969 4.5936 3.0822 4.8356 1.1032 1.1054 1.1054
H7 2.1250 3.2525 1.0980 3.3547 2.2746 4.5936 4.3995 2.7800 5.4080 4.8778 4.8778
H8 3.3540 2.2163 3.3288 1.0946 2.2880 3.0822 4.3995 2.7790 2.8299 3.8311 3.8311
H9 3.3554 3.3401 2.2165 2.2891 1.0945 4.8356 2.7800 2.7790 5.1246 5.4136 5.4136
H10 3.4173 2.1628 4.3949 2.8376 4.1952 1.1032 5.4080 2.8299 5.1246 1.7921 1.7921
H11 2.8159 2.1900 4.0653 3.3765 4.3652 1.1054 4.8778 3.8311 5.4136 1.7921 1.7883
H12 2.8159 2.1900 4.0653 3.3765 4.3652 1.1054 4.8778 3.8311 5.4136 1.7921 1.7883
Maximum atom distance is 5.4136Å between atoms H9 and H11.
picture of 2-methylfuran
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 C4 110.649 O1 C2 C6 116.561
O1 C3 C5 111.449 C2 O1 C3 105.191
C2 C4 C5 106.633 C3 C5 C6 74.226
C4 C2 C6 132.790
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C3 H7 115.883 C2 C4 H8 126.161
C2 C6 H10 109.270 C2 C6 H11 111.281
C2 C6 H12 111.281 C3 C5 H9 126.602
C4 C5 H9 127.320 C5 C3 H7 132.668
C5 C4 H8 127.206 H10 C6 H11 108.473
H10 C6 H12 108.473 H11 C6 H12 107.978

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