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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

BLYP/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.2846 0.0000   0.2623 -0.1103 0.0000
C2 1.3140 -0.1144 0.0000   0.4038 1.2557 0.0000
C3 1.3007 -1.5676 0.0000   -0.9410 1.8066 0.0000
C4 -0.0116 -1.9689 0.0000   -1.8195 0.7523 0.0000
O5 -0.8706 -0.8287 0.0000   -1.1013 -0.4814 0.0000
Cl6 -0.7346 1.8489 0.0000   1.4197 -1.3937 0.0000
H7 2.1811 0.5332 0.0000   1.3368 1.8040 0.0000
H8 2.1713 -2.2131 0.0000   -1.1987 2.8593 0.0000
H9 -0.5178 -2.9238 0.0000   -2.8960 0.6557 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 Cl6 H7 H8 H9
C1 1.3733 2.2633 2.2535 1.4132 1.7282 2.1952 3.3095 3.2499
C2 1.3733 1.4532 2.2796 2.2984 2.8375 1.0822 2.2670 3.3539
C3 2.2633 1.4532 1.3723 2.2936 3.9768 2.2778 1.0838 2.2686
C4 2.2535 2.2796 1.3723 1.4276 3.8856 3.3269 2.1965 1.0808
O5 1.4132 2.2984 2.2936 1.4276 2.6810 3.3418 3.3421 2.1247
Cl6 1.7282 2.8375 3.9768 3.8856 2.6810 3.1988 4.9944 4.7776
H7 2.1952 1.0822 2.2778 3.3269 3.3418 3.1988 2.7463 4.3858
H8 3.3095 2.2670 1.0838 2.1965 3.3421 4.9944 2.7463 2.7814
H9 3.2499 3.3539 2.2686 1.0808 2.1247 4.7776 4.3858 2.7814
Maximum atom distance is 4.9944Å 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 106.364 C1 O5 C4 104.981
C2 C1 O5 111.136 C2 C1 Cl6 132.046
C2 C3 C4 107.528 C3 C4 O5 109.990
O5 C1 Cl6 116.818
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 126.355 C2 C3 H8 126.032
C3 C2 H7 127.281 C3 C4 H9 134.931
C4 C3 H8 126.440 O5 C4 H9 115.079

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