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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

CISD/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.2823 0.0000   0.2614 -0.1066 0.0000
C2 1.2956 -0.1016 0.0000   0.3952 1.2380 0.0000
C3 1.2862 -1.5562 0.0000   -0.9551 1.7787 0.0000
C4 -0.0096 -1.9453 0.0000   -1.8049 0.7259 0.0000
O5 -0.8469 -0.8172 0.0000   -1.0766 -0.4756 0.0000
Cl6 -0.7323 1.8240 0.0000   1.4123 -1.3670 0.0000
H7 2.1520 0.5437 0.0000   1.3163 1.7873 0.0000
H8 2.1475 -2.1966 0.0000   -1.2228 2.8181 0.0000
H9 -0.5080 -2.8926 0.0000   -2.8702 0.6221 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 Cl6 H7 H8 H9
C1 1.3513 2.2438 2.2277 1.3879 1.7068 2.1679 3.2798 3.2153
C2 1.3513 1.4546 2.2589 2.2589 2.7965 1.0724 2.2616 3.3230
C3 2.2438 1.4546 1.3530 2.2575 3.9370 2.2714 1.0733 2.2372
C4 2.2277 2.2589 1.3530 1.4049 3.8380 3.2967 2.1717 1.0704
O5 1.3879 2.2589 2.2575 1.4049 2.6437 3.2933 3.2969 2.1029
Cl6 1.7068 2.7965 3.9370 3.8380 2.6437 3.1557 4.9456 4.7219
H7 2.1679 1.0724 2.2714 3.2967 3.2933 3.1557 2.7403 4.3456
H8 3.2798 2.2616 1.0733 2.1717 3.2969 4.9456 2.7403 2.7452
H9 3.2153 3.3230 2.2372 1.0704 2.1029 4.7219 4.3456 2.7452
Maximum atom distance is 4.9456Å 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 106.138 C1 O5 C4 105.808
C2 C1 O5 111.100 C2 C1 Cl6 131.915
C2 C3 C4 107.083 C3 C4 O5 109.871
O5 C1 Cl6 116.985
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 126.496 C2 C3 H8 126.264
C3 C2 H7 127.366 C3 C4 H9 134.466
C4 C3 H8 126.652 O5 C4 H9 115.663

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