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Geometry for C4H9ClO (1-Chloro-2-ethoxyethane) 1A' CS

1910171554
InChI=1S/C4H9ClO/c1-2-6-4-3-5/h2-4H2,1H3 INChIKey=GPTVQTPMFOLLOA-UHFFFAOYSA-N

TPSSh/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.3534 -0.2808 0.0000   1.2032 0.6802 0.0000
Cl2 -2.6700 0.9483 0.0000   2.8320 -0.0888 0.0000
C3 0.0000 0.4129 0.0000   0.1259 -0.3933 0.0000
C4 3.2422 -1.3038 0.0000   -3.4853 0.2527 0.0000
C5 2.2935 -0.1174 0.0000   -2.2200 -0.5877 0.0000
O6 0.9645 -0.6173 0.0000   -1.1068 0.2937 0.0000
H7 4.2800 -0.9569 0.0000   -4.3679 -0.3941 0.0000
H8 -1.4863 -0.8932 0.8918   1.1430 1.3040 0.8918
H9 -1.4863 -0.8932 -0.8918   1.1430 1.3040 -0.8918
H10 0.0982 1.0546 -0.8898   0.2282 -1.0343 -0.8898
H11 0.0982 1.0546 0.8898   0.2282 -1.0343 0.8898
H12 3.0810 -1.9229 -0.8871   -3.5207 0.8916 -0.8871
H13 3.0810 -1.9229 0.8871   -3.5207 0.8916 0.8871
H14 2.4571 0.5155 0.8879   -2.1828 -1.2404 0.8879
H15 2.4571 0.5155 -0.8879   -2.1828 -1.2404 -0.8879
Atom - Atom Distances (Å)
  C1 Cl2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.8012 1.5208 4.7080 3.6505 2.3422 5.6738 1.0899 1.0899 2.1638 2.1638 4.8112 4.8112 3.9928 3.9928
Cl2 1.8012 2.7231 6.3266 5.0766 3.9574 7.2064 2.3638 2.3638 2.9096 2.9096 6.4888 6.4888 5.2214 5.2214
C3 1.5208 2.7231 3.6686 2.3540 1.4113 4.4938 2.1703 2.1703 1.1014 1.1014 3.9668 3.9668 2.6146 2.6146
C4 4.7080 6.3266 3.6686 1.5190 2.3789 1.0942 4.8293 4.8293 4.0297 4.0297 1.0937 1.0937 2.1713 2.1713
C5 3.6505 5.0766 2.3540 1.5190 1.4199 2.1565 3.9603 3.9603 2.6429 2.6429 2.1603 2.1603 1.1026 1.1026
O6 2.3422 3.9574 1.4113 2.3789 1.4199 3.3328 2.6225 2.6225 2.0827 2.0827 2.6403 2.6403 2.0736 2.0736
H7 5.6738 7.2064 4.4938 1.0942 2.1565 3.3328 5.8351 5.8351 4.7250 4.7250 1.7770 1.7770 2.5058 2.5058
H8 1.0899 2.3638 2.1703 4.8293 3.9603 2.6225 5.8351 1.7835 3.0787 2.5109 5.0085 4.6819 4.1875 4.5499
H9 1.0899 2.3638 2.1703 4.8293 3.9603 2.6225 5.8351 1.7835 2.5109 3.0787 4.6819 5.0085 4.5499 4.1875
H10 2.1638 2.9096 1.1014 4.0297 2.6429 2.0827 4.7250 3.0787 2.5109 1.7796 4.2146 4.5739 3.0026 2.4198
H11 2.1638 2.9096 1.1014 4.0297 2.6429 2.0827 4.7250 2.5109 3.0787 1.7796 4.5739 4.2146 2.4198 3.0026
H12 4.8112 6.4888 3.9668 1.0937 2.1603 2.6403 1.7770 5.0085 4.6819 4.2146 4.5739 1.7742 3.0799 2.5170
H13 4.8112 6.4888 3.9668 1.0937 2.1603 2.6403 1.7770 4.6819 5.0085 4.5739 4.2146 1.7742 2.5170 3.0799
H14 3.9928 5.2214 2.6146 2.1713 1.1026 2.0736 2.5058 4.1875 4.5499 3.0026 2.4198 3.0799 2.5170 1.7758
H15 3.9928 5.2214 2.6146 2.1713 1.1026 2.0736 2.5058 4.5499 4.1875 2.4198 3.0026 2.5170 3.0799 1.7758
Maximum atom distance is 7.2064Å between atoms Cl2 and H7.
picture of 1-Chloro-2-ethoxyethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 O6 105.974 Cl2 C1 C3 109.832
C3 O6 C5 112.498 C4 C5 O6 108.034
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H10 110.186 C1 C3 H11 110.186
Cl2 C1 H8 107.115 Cl2 C1 H9 107.115
C3 C1 H8 111.396 C3 C1 H9 111.396
C4 C5 H14 110.834 C4 C5 H15 110.834
C5 C4 H7 110.167 C5 C4 H12 110.493
C5 C4 H13 110.493 O6 C3 H10 111.371
O6 C3 H11 111.371 O6 C5 H14 109.936
O6 C5 H15 109.936 H7 C4 H12 108.615
H7 C4 H13 108.615 H8 C1 H9 109.804
H10 C3 H11 107.773 H12 C4 H13 108.401
H14 C5 H15 107.275

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