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Geometry for C4H6O (Furan, 2,5-dihydro-) 1A1 C2V

1910171554
InChI=1S/C4H6O/c1-2-4-5-3-1/h1-2H,3-4H2 INChIKey=ARGCQEVBJHPOGB-UHFFFAOYSA-N

MP2/LANL2DZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.2384   1.2365 -0.0679 0.0000
C2 0.0000 1.2291 0.3672   0.3666 -0.0201 1.2291
C3 0.0000 0.6831 -1.0689   -1.0673 0.0586 0.6831
C4 0.0000 -0.6831 -1.0689   -1.0673 0.0586 -0.6831
C5 0.0000 -1.2291 0.3672   0.3666 -0.0201 -1.2291
H6 0.9039 1.8185 0.6035   0.6521 0.8695 1.8185
H7 -0.9039 1.8185 0.6035   0.5530 -0.9356 1.8185
H8 -0.9039 -1.8185 0.6035   0.5530 -0.9356 -1.8185
H9 0.9039 -1.8185 0.6035   0.6521 0.8695 -1.8185
H10 0.0000 1.3281 -1.9501   -1.9472 0.1069 1.3281
H11 0.0000 -1.3281 -1.9501   -1.9472 0.1069 -1.3281
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O1 1.5065 2.4063 2.4063 1.5065 2.1277 2.1277 2.1277 2.1277 3.4540 3.4540
C2 1.5065 1.5364 2.3914 2.4582 1.1047 1.1047 3.1876 3.1876 2.3194 3.4510
C3 2.4063 1.5364 1.3662 2.3914 2.2143 2.2143 3.1420 3.1420 1.0920 2.1958
C4 2.4063 2.3914 1.3662 1.5364 3.1420 3.1420 2.2143 2.2143 2.1958 1.0920
C5 1.5065 2.4582 2.3914 1.5364 3.1876 3.1876 1.1047 1.1047 3.4510 2.3194
H6 2.1277 1.1047 2.2143 3.1420 3.1876 1.8078 4.0616 3.6370 2.7529 4.1520
H7 2.1277 1.1047 2.2143 3.1420 3.1876 1.8078 3.6370 4.0616 2.7529 4.1520
H8 2.1277 3.1876 3.1420 2.2143 1.1047 4.0616 3.6370 1.8078 4.1520 2.7529
H9 2.1277 3.1876 3.1420 2.2143 1.1047 3.6370 4.0616 1.8078 4.1520 2.7529
H10 3.4540 2.3194 1.0920 2.1958 3.4510 2.7529 2.7529 4.1520 4.1520 2.6562
H11 3.4540 3.4510 2.1958 1.0920 2.3194 4.1520 4.1520 2.7529 2.7529 2.6562
Maximum atom distance is 4.1520Å between atoms H6 and H11.
picture of Furan, 2,5-dihydro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 C3 104.513 O1 C5 C4 104.513
C2 O1 C5 109.343 C2 C3 C4 110.816
C3 C4 C5 110.816
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H6 108.158 O1 C2 H7 108.158
O1 C5 H8 108.158 O1 C5 H9 108.158
C2 C3 H10 122.980 C3 C2 H6 112.926
C3 C2 H7 112.926 C3 C4 H11 126.204
C4 C3 H10 126.204 C4 C5 H8 112.926
C4 C5 H9 112.926 C5 C4 H11 122.980
H6 C2 H7 109.821 H8 C5 H9 109.821

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