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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

CCSD/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.9714 -0.5551 0.0000   0.9969 -0.5080 0.0000
C2 0.0000 0.6202 0.0000   -0.0296 0.6195 0.0000
Cl3 -1.6988 -0.0008 0.0000   -1.6968 -0.0820 0.0000
O4 2.2824 0.0240 0.0000   2.2786 0.1331 0.0000
H5 0.8048 -1.1765 0.8986   0.8601 -1.1367 0.8986
H6 0.8048 -1.1765 -0.8986   0.8601 -1.1367 -0.8986
H7 0.1260 1.2371 0.9002   0.0667 1.2417 0.9002
H8 0.1260 1.2371 -0.9002   0.0667 1.2417 -0.9002
H9 2.9304 -0.6895 0.0000   2.9600 -0.5487 0.0000
Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7 H8 H9
C1 1.5248 2.7271 1.4331 1.1052 1.1052 2.1764 2.1764 1.9635
C2 1.5248 1.8088 2.3590 2.1641 2.1641 1.0985 1.0985 3.2097
Cl3 2.7271 1.8088 3.9812 2.9081 2.9081 2.3817 2.3817 4.6801
O4 1.4331 2.3590 3.9812 2.1052 2.1052 2.6328 2.6328 0.9639
H5 1.1052 2.1641 2.9081 2.1052 1.7972 2.5072 3.0857 2.3586
H6 1.1052 2.1641 2.9081 2.1052 1.7972 3.0857 2.5072 2.3586
H7 2.1764 1.0985 2.3817 2.6328 2.5072 3.0857 1.8004 3.5195
H8 2.1764 1.0985 2.3817 2.6328 3.0857 2.5072 1.8004 3.5195
H9 1.9635 3.2097 4.6801 0.9639 2.3586 2.3586 3.5195 3.5195
Maximum atom distance is 4.6801Å 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 109.494 C2 C1 O4 105.745
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.085 C1 C2 H8 111.085
C1 O4 H9 108.413 C2 C1 H5 109.714
C2 C1 H6 109.714 Cl3 C2 H7 107.490
Cl3 C2 H8 107.490 O4 C1 H5 111.416
O4 C1 H6 111.416 H5 C1 H6 108.795
H7 C2 H8 110.062

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