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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

BLYP/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.0515 -0.2511 0.0000   -0.4222 0.9952 0.0000
C2 0.0000 0.6563 0.0000   0.6472 0.1090 0.0000
C3 0.4922 -1.5162 0.0000   -1.5769 0.2336 0.0000
C4 -1.1942 -0.0265 0.0000   0.1721 -1.1821 0.0000
C5 -0.8758 -1.4336 0.0000   -1.2683 -1.1017 0.0000
C6 0.3703 2.1066 0.0000   2.0158 0.7150 0.0000
H7 1.1997 -2.3394 0.0000   -2.5062 0.7946 0.0000
H8 -2.1852 0.4215 0.0000   0.7785 -2.0849 0.0000
H9 -1.5743 -2.2669 0.0000   -1.9740 -1.9289 0.0000
H10 -0.5403 2.7226 0.0000   2.7745 -0.0808 0.0000
H11 0.9666 2.3762 0.8886   2.1827 1.3477 0.8886
H12 0.9666 2.3762 -0.8886   2.1827 1.3477 -0.8886
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
O1 1.3889 1.3832 2.2569 2.2611 2.4541 2.0936 3.3059 3.3103 3.3729 2.7747 2.7747
C2 1.3889 2.2276 1.3757 2.2659 1.4968 3.2270 2.1978 3.3202 2.1358 2.1638 2.1638
C3 1.3832 2.2276 2.2502 1.3705 3.6249 1.0854 3.3051 2.1987 4.3628 4.0206 4.0206
C4 2.2569 1.3757 2.2502 1.4426 2.6454 3.3287 1.0876 2.2724 2.8258 3.3514 3.3514
C5 2.2611 2.2659 1.3705 1.4426 3.7531 2.2645 2.2707 1.0874 4.1697 4.3241 4.3241
C6 2.4541 1.4968 3.6249 2.6454 3.7531 4.5227 3.0611 4.7863 1.0994 1.1035 1.1035
H7 2.0936 3.2270 1.0854 3.3287 2.2645 4.5227 4.3681 2.7749 5.3527 4.8042 4.8042
H8 3.3059 2.1978 3.3051 1.0876 2.2707 3.0611 4.3681 2.7570 2.8285 3.8137 3.8137
H9 3.3103 3.3202 2.1987 2.2724 1.0874 4.7863 2.7749 2.7570 5.0955 5.3669 5.3669
H10 3.3729 2.1358 4.3628 2.8258 4.1697 1.0994 5.3527 2.8285 5.0955 1.7834 1.7834
H11 2.7747 2.1638 4.0206 3.3514 4.3241 1.1035 4.8042 3.8137 5.3669 1.7834 1.7771
H12 2.7747 2.1638 4.0206 3.3514 4.3241 1.1035 4.8042 3.8137 5.3669 1.7834 1.7771
Maximum atom distance is 5.3669Å 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 109.450 O1 C2 C6 116.468
O1 C3 C5 110.391 C2 O1 C3 106.944
C2 C4 C5 107.005 C3 C5 C6 74.066
C4 C2 C6 134.082
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C3 H7 115.477 C2 C4 H8 125.914
C2 C6 H10 109.753 C2 C6 H11 111.740
C2 C6 H12 111.740 C3 C5 H9 126.514
C4 C5 H9 127.276 C5 C3 H7 134.132
C5 C4 H8 127.081 H10 C6 H11 108.100
H10 C6 H12 108.100 H11 C6 H12 107.259

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