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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

B3LYP/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.2745 -1.2850 0.0000   -0.3375 1.7781 0.0000
Cl2 1.2076 -3.1807 0.0000   -1.9379 2.7964 0.0000
C3 -0.1539 -0.7277 0.0000   -0.6870 0.2852 0.0000
C4 -0.9445 2.9621 0.0000   1.9066 -2.4557 0.0000
C5 -1.2749 1.4639 0.0000   0.4847 -1.8797 0.0000
O6 0.0000 0.7277 0.0000   0.5998 -0.4121 0.0000
H7 -1.8686 3.5555 0.0000   1.8725 -3.5534 0.0000
H8 1.8227 -1.0019 0.8990   0.2063 2.0697 0.8990
H9 1.8227 -1.0019 -0.8990   0.2063 2.0697 -0.8990
H10 -0.7007 -1.0617 -0.8959   -1.2719 0.0237 -0.8959
H11 -0.7007 -1.0617 0.8959   -1.2719 0.0237 0.8959
H12 -0.3595 3.2248 -0.8891   2.4544 -2.1224 -0.8891
H13 -0.3595 3.2248 0.8891   2.4544 -2.1224 0.8891
H14 -1.8572 1.1838 0.8948   -0.0759 -2.2011 0.8948
H15 -1.8572 1.1838 -0.8948   -0.0759 -2.2011 -0.8948
Atom - Atom Distances (Å)
  C1 Cl2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.8969 1.5333 4.7918 3.7491 2.3823 5.7714 1.0904 1.0904 2.1804 2.1804 4.8784 4.8784 4.0869 4.0869
Cl2 1.8969 2.8055 6.5088 5.2664 4.0907 7.4054 2.4360 2.4360 2.9890 2.9890 6.6541 6.6541 5.4076 5.4076
C3 1.5333 2.8055 3.7735 2.4616 1.4636 4.6137 2.1888 2.1888 1.1015 1.1015 4.0565 4.0565 2.7121 2.7121
C4 4.7918 6.5088 3.7735 1.5341 2.4258 1.0983 4.9171 4.9171 4.1295 4.1295 1.0962 1.0962 2.1899 2.1899
C5 3.7491 5.2664 2.4616 1.5341 1.4722 2.1742 4.0600 4.0600 2.7407 2.7407 2.1746 2.1746 1.1037 1.1037
O6 2.3823 4.0907 1.4636 2.4258 1.4722 3.3894 2.6687 2.6687 2.1203 2.1203 2.6749 2.6749 2.1113 2.1113
H7 5.7714 7.4054 4.6137 1.0983 2.1742 3.3894 5.9333 5.9333 4.8462 4.8462 1.7824 1.7824 2.5349 2.5349
H8 1.0904 2.4360 2.1888 4.9171 4.0600 2.6687 5.9333 1.7980 3.0973 2.5242 5.0818 4.7568 4.2801 4.6407
H9 1.0904 2.4360 2.1888 4.9171 4.0600 2.6687 5.9333 1.7980 2.5242 3.0973 4.7568 5.0818 4.6407 4.2801
H10 2.1804 2.9890 1.1015 4.1295 2.7407 2.1203 4.8462 3.0973 2.5242 1.7919 4.3001 4.6559 3.0962 2.5258
H11 2.1804 2.9890 1.1015 4.1295 2.7407 2.1203 4.8462 2.5242 3.0973 1.7919 4.6559 4.3001 2.5258 3.0962
H12 4.8784 6.6541 4.0565 1.0962 2.1746 2.6749 1.7824 5.0818 4.7568 4.3001 4.6559 1.7781 3.0969 2.5315
H13 4.8784 6.6541 4.0565 1.0962 2.1746 2.6749 1.7824 4.7568 5.0818 4.6559 4.3001 1.7781 2.5315 3.0969
H14 4.0869 5.4076 2.7121 2.1899 1.1037 2.1113 2.5349 4.2801 4.6407 3.0962 2.5258 3.0969 2.5315 1.7895
H15 4.0869 5.4076 2.7121 2.1899 1.1037 2.1113 2.5349 4.6407 4.2801 2.5258 3.0962 2.5315 3.0969 1.7895
Maximum atom distance is 7.4054Å 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 105.274 Cl2 C1 C3 109.290
C3 O6 C5 113.967 C4 C5 O6 107.569
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H10 110.623 C1 C3 H11 110.623
Cl2 C1 H8 106.096 Cl2 C1 H9 106.096
C3 C1 H8 111.965 C3 C1 H9 111.965
C4 C5 H14 111.190 C4 C5 H15 111.190
C5 C4 H7 110.271 C5 C4 H12 110.426
C5 C4 H13 110.426 O6 C3 H10 110.719
O6 C3 H11 110.719 O6 C5 H14 109.267
O6 C5 H15 109.267 H7 C4 H12 108.631
H7 C4 H13 108.631 H8 C1 H9 111.071
H10 C3 H11 108.861 H12 C4 H13 108.398
H14 C5 H15 108.327

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