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Geometry for C4H3ClO (Furan, 2-chloro) 1A' CS

1910171554
InChI=1S/C4H3ClO/c5-4-2-1-3-6-4/h1-3H INChIKey=YSMYHWBQQONPRD-UHFFFAOYSA-N

PBEPBE/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.2719 0.0000   0.2480 -0.1115 0.0000
C2 1.3230 -0.0965 0.0000   0.4546 1.2462 0.0000
C3 1.3156 -1.5353 0.0000   -0.8607 1.8296 0.0000
C4 -0.0004 -1.9226 0.0000   -1.7536 0.7881 0.0000
O5 -0.8263 -0.8163 0.0000   -1.0834 -0.4189 0.0000
Cl6 -0.7690 1.8078 0.0000   1.3333 -1.4428 0.0000
H7 2.1816 0.5771 0.0000   1.4211 1.7530 0.0000
H8 2.1850 -2.1976 0.0000   -1.1081 2.8941 0.0000
H9 -0.5117 -2.8860 0.0000   -2.8420 0.7170 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 Cl6 H7 H8 H9
C1 1.3733 2.2354 2.1945 1.3664 1.7176 2.2029 3.2974 3.1991
C2 1.3733 1.4389 2.2553 2.2667 2.8289 1.0913 2.2711 3.3388
C3 2.2354 1.4389 1.3719 2.2595 3.9398 2.2831 1.0929 2.2723
C4 2.1945 2.2553 1.3719 1.3806 3.8087 3.3181 2.2027 1.0906
O5 1.3664 2.2667 2.2595 1.3806 2.6247 3.3150 3.3130 2.0935
Cl6 1.7176 2.8289 3.9398 3.8087 2.6247 3.1970 4.9768 4.7008
H7 2.2029 1.0913 2.2831 3.3181 3.3150 3.1970 2.7747 4.3871
H8 3.2974 2.2711 1.0929 2.2027 3.3130 4.9768 2.7747 2.7832
H9 3.1991 3.3388 2.2723 1.0906 2.0935 4.7008 4.3871 2.7832
Maximum atom distance is 4.9768Å between atoms Cl6 and H8.
picture of Furan, 2-chloro
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 105.268 C1 O5 C4 106.045
C2 C1 O5 111.651 C2 C1 Cl6 132.158
C2 C3 C4 106.688 C3 C4 O5 110.348
O5 C1 Cl6 116.191
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 126.325 C2 C3 H8 127.004
C3 C2 H7 128.408 C3 C4 H9 134.347
C4 C3 H8 126.308 O5 C4 H9 115.305

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