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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

wB97X-D/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.2628 0.0000   0.2422 -0.1019 0.0000
C2 1.3051 -0.0955 0.0000   0.4180 1.2401 0.0000
C3 1.2939 -1.5287 0.0000   -0.9075 1.7854 0.0000
C4 -0.0077 -1.8971 0.0000   -1.7517 0.7284 0.0000
O5 -0.8131 -0.8051 0.0000   -1.0574 -0.4373 0.0000
Cl6 -0.7546 1.7916 0.0000   1.3590 -1.3902 0.0000
H7 2.1525 0.5693 0.0000   1.3593 1.7634 0.0000
H8 2.1470 -2.1879 0.0000   -1.1844 2.8273 0.0000
H9 -0.5146 -2.8469 0.0000   -2.8238 0.6293 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 Cl6 H7 H8 H9
C1 1.3534 2.2099 2.1599 1.3422 1.7050 2.1742 3.2581 3.1520
C2 1.3534 1.4333 2.2292 2.2339 2.7935 1.0770 2.2554 3.2988
C3 2.2099 1.4333 1.3527 2.2278 3.9015 2.2669 1.0781 2.2380
C4 2.1599 2.2292 1.3527 1.3568 3.7636 3.2786 2.1742 1.0767
O5 1.3422 2.2339 2.2278 1.3568 2.5974 3.2686 3.2671 2.0635
Cl6 1.7050 2.7935 3.9015 3.7636 2.5974 3.1536 4.9250 4.6448
H7 2.1742 1.0770 2.2669 3.2786 3.2686 3.1536 2.7572 4.3341
H8 3.2581 2.2554 1.0781 2.1742 3.2671 4.9250 2.7572 2.7420
H9 3.1520 3.2988 2.2380 1.0767 2.0635 4.6448 4.3341 2.7420
Maximum atom distance is 4.9250Å 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 104.901 C1 O5 C4 106.304
C2 C1 O5 111.935 C2 C1 Cl6 131.620
C2 C3 C4 106.251 C3 C4 O5 110.609
O5 C1 Cl6 116.445
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 126.534 C2 C3 H8 127.242
C3 C2 H7 128.565 C3 C4 H9 133.893
C4 C3 H8 126.507 O5 C4 H9 115.498

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