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Geometry for CH2ClCH2OH (2-Chloroethanol) 1A' CS

1910171554
InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2 INChIKey=SZIFAVKTNFCBPC-UHFFFAOYSA-N

B3LYP/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.9774 -0.5483 0.0000   -0.9986 0.5087 0.0000
C2 0.0000 0.6103 0.0000   0.0245 -0.6098 0.0000
Cl3 -1.6984 -0.0050 0.0000   1.6968 0.0731 0.0000
O4 2.2763 0.0337 0.0000   -2.2731 -0.1249 0.0000
H5 0.8123 -1.1679 0.8867   -0.8585 1.1344 0.8867
H6 0.8123 -1.1679 -0.8867   -0.8585 1.1344 -0.8867
H7 0.1207 1.2243 0.8873   -0.0715 -1.2281 0.8873
H8 0.1207 1.2243 -0.8873   -0.0715 -1.2281 -0.8873
H9 2.9318 -0.6692 0.0000   -2.9563 0.5511 0.0000
Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7 H8 H9
C1 1.5158 2.7304 1.4233 1.0943 1.0943 2.1595 2.1595 1.9581
C2 1.5158 1.8064 2.3482 2.1467 2.1467 1.0857 1.0857 3.1988
Cl3 2.7304 1.8064 3.9749 2.9056 2.9056 2.3680 2.3680 4.6776
O4 1.4233 2.3482 3.9749 2.0912 2.0912 2.6175 2.6175 0.9611
H5 1.0943 2.1467 2.9056 2.0912 1.7735 2.4901 3.0575 2.3510
H6 1.0943 2.1467 2.9056 2.0912 1.7735 3.0575 2.4901 2.3510
H7 2.1595 1.0857 2.3680 2.6175 2.4901 3.0575 1.7747 3.5035
H8 2.1595 1.0857 2.3680 2.6175 3.0575 2.4901 1.7747 3.5035
H9 1.9581 3.1988 4.6776 0.9611 2.3510 2.3510 3.5035 3.5035
Maximum atom distance is 4.6776Å between atoms Cl3 and H9.
picture of 2-Chloroethanol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 Cl3 110.236 C2 C1 O4 106.016
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.131 C1 C2 H8 111.131
C1 O4 H9 108.867 C2 C1 H5 109.603
C2 C1 H6 109.603 Cl3 C2 H7 107.285
Cl3 C2 H8 107.285 O4 C1 H5 111.667
O4 C1 H6 111.667 H5 C1 H6 108.254
H7 C2 H8 109.623

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