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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

QCISD/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.0407 -0.2504 0.0000   -0.4303 0.9801 0.0000
C2 0.0000 0.6479 0.0000   0.6377 0.1144 0.0000
C3 0.4824 -1.5039 0.0000   -1.5654 0.2092 0.0000
C4 -1.1871 -0.0167 0.0000   0.1932 -1.1714 0.0000
C5 -0.8720 -1.4240 0.0000   -1.2476 -1.1099 0.0000
C6 0.3785 2.0900 0.0000   1.9903 0.7418 0.0000
H7 1.1838 -2.3271 0.0000   -2.4996 0.7541 0.0000
H8 -2.1729 0.4334 0.0000   0.8104 -2.0621 0.0000
H9 -1.5680 -2.2542 0.0000   -1.9417 -1.9415 0.0000
H10 -0.5254 2.7082 0.0000   2.7584 -0.0387 0.0000
H11 0.9733 2.3417 0.8870   2.1329 1.3716 0.8870
H12 0.9733 2.3417 -0.8870   2.1329 1.3716 -0.8870
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
O1 1.3747 1.3722 2.2400 2.2441 2.4323 2.0816 3.2855 3.2894 3.3475 2.7405 2.7405
C2 1.3747 2.2051 1.3605 2.2479 1.4910 3.2018 2.1834 3.2985 2.1263 2.1454 2.1454
C3 1.3722 2.2051 2.2358 1.3568 3.5954 1.0815 3.2868 2.1834 4.3310 3.9769 3.9769
C4 2.2400 1.3605 2.2358 1.4421 2.6248 3.3104 1.0836 2.2696 2.8041 3.3190 3.3190
C5 2.2441 2.2479 1.3568 1.4421 3.7299 2.2454 2.2676 1.0833 4.1468 4.2863 4.2863
C6 2.4323 1.4910 3.5954 2.6248 3.7299 4.4899 3.0421 4.7603 1.0951 1.0972 1.0972
H7 2.0816 3.2018 1.0815 3.3104 2.2454 4.4899 4.3459 2.7527 5.3175 4.7569 4.7569
H8 3.2855 2.1834 3.2868 1.0836 2.2676 3.0421 4.3459 2.7547 2.8088 3.7850 3.7850
H9 3.2894 3.2985 2.1834 2.2696 1.0833 4.7603 2.7527 2.7547 5.0707 5.3260 5.3260
H10 3.3475 2.1263 4.3310 2.8041 4.1468 1.0951 5.3175 2.8088 5.0707 1.7796 1.7796
H11 2.7405 2.1454 3.9769 3.3190 4.2863 1.0972 4.7569 3.7850 5.3260 1.7796 1.7740
H12 2.7405 2.1454 3.9769 3.3190 4.2863 1.0972 4.7569 3.7850 5.3260 1.7796 1.7740
Maximum atom distance is 5.3260Å 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 109.958 O1 C2 C6 116.093
O1 C3 C5 110.633 C2 O1 C3 106.794
C2 C4 C5 106.623 C3 C5 C6 73.783
C4 C2 C6 133.949
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C3 H7 115.565 C2 C4 H8 126.218
C2 C6 H10 109.663 C2 C6 H11 111.067
C2 C6 H12 111.067 C3 C5 H9 126.601
C4 C5 H9 127.407 C5 C3 H7 133.802
C5 C4 H8 127.159 H10 C6 H11 108.537
H10 C6 H12 108.537 H11 C6 H12 107.889

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