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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

TPSSh/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.2660 0.0000   0.2445 -0.1047 0.0000
C2 1.3102 -0.0908 0.0000   0.4322 1.2402 0.0000
C3 1.3110 -1.5230 0.0000   -0.8841 1.8046 0.0000
C4 0.0120 -1.9137 0.0000   -1.7546 0.7642 0.0000
O5 -0.8152 -0.8184 0.0000   -1.0732 -0.4273 0.0000
Cl6 -0.7717 1.7986 0.0000   1.3498 -1.4173 0.0000
H7 2.1564 0.5757 0.0000   1.3779 1.7558 0.0000
H8 2.1741 -2.1699 0.0000   -1.1392 2.8526 0.0000
H9 -0.4889 -2.8661 0.0000   -2.8272 0.6785 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 Cl6 H7 H8 H9
C1 1.3580 2.2179 2.1798 1.3566 1.7160 2.1786 3.2650 3.1700
C2 1.3580 1.4322 2.2379 2.2465 2.8115 1.0772 2.2514 3.3074
C3 2.2179 1.4322 1.3565 2.2399 3.9206 2.2626 1.0786 2.2458
C4 2.1798 2.2379 1.3565 1.3726 3.7942 3.2857 2.1772 1.0761
O5 1.3566 2.2465 2.2399 1.3726 2.6174 3.2824 3.2806 2.0735
Cl6 1.7160 2.8115 3.9206 3.7942 2.6174 3.1733 4.9424 4.6733
H7 2.1786 1.0772 2.2626 3.2857 3.2824 3.1733 2.7457 4.3410
H8 3.2650 2.2514 1.0786 2.1772 3.2806 4.9424 2.7457 2.7525
H9 3.1700 3.3074 2.2458 1.0761 2.0735 4.6733 4.3410 2.7525
Maximum atom distance is 4.9424Å 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 105.264 C1 O5 C4 106.005
C2 C1 O5 111.700 C2 C1 Cl6 131.960
C2 C3 C4 106.711 C3 C4 O5 110.319
O5 C1 Cl6 116.339
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 126.539 C2 C3 H8 126.882
C3 C2 H7 128.196 C3 C4 H9 134.486
C4 C3 H8 126.407 O5 C4 H9 115.195

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