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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

B97D3/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.3477 -0.2949 0.0000   1.1986 0.6831 0.0000
Cl2 -2.7191 1.0377 0.0000   2.9048 -0.1801 0.0000
C3 0.0000 0.4199 0.0000   0.1251 -0.4008 0.0000
C4 3.2718 -1.3842 0.0000   -3.5357 0.3461 0.0000
C5 2.3569 -0.1549 0.0000   -2.2960 -0.5546 0.0000
O6 0.9766 -0.6721 0.0000   -1.1326 0.3505 0.0000
H7 4.3271 -1.0756 0.0000   -4.4510 -0.2630 0.0000
H8 -1.4994 -0.8860 0.9050   1.1672 1.2926 0.9050
H9 -1.4994 -0.8860 -0.9050   1.1672 1.2926 -0.9050
H10 0.0928 1.0565 -0.8970   0.2263 -1.0361 -0.8970
H11 0.0928 1.0565 0.8970   0.2263 -1.0361 0.8970
H12 3.0711 -1.9916 -0.8924   -3.5251 0.9858 -0.8924
H13 3.0711 -1.9916 0.8924   -3.5251 0.9858 0.8924
H14 2.5347 0.4691 0.8955   -2.2797 -1.2032 0.8955
H15 2.5347 0.4691 -0.8955   -2.2797 -1.2032 -0.8955
Atom - Atom Distances (Å)
  C1 Cl2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.9121 1.5255 4.7463 3.7073 2.3548 5.7283 1.0915 1.0915 2.1693 2.1693 4.8168 4.8168 4.0570 4.0570
Cl2 1.9121 2.7884 6.4620 5.2142 4.0721 7.3563 2.4510 2.4510 2.9516 2.9516 6.5954 6.5954 5.3598 5.3598
C3 1.5255 2.7884 3.7362 2.4260 1.4650 4.5782 2.1846 2.1846 1.1038 1.1038 4.0054 4.0054 2.6887 2.6887
C4 4.7463 6.4620 3.7362 1.5324 2.4031 1.0994 4.8818 4.8818 4.1070 4.1070 1.0980 1.0980 2.1863 2.1863
C5 3.7073 5.2142 2.4260 1.5324 1.4740 2.1747 4.0280 4.0280 2.7199 2.7199 2.1633 2.1633 1.1058 1.1058
O6 2.3548 4.0721 1.4650 2.4031 1.4740 3.3746 2.6449 2.6449 2.1387 2.1387 2.6313 2.6313 2.1288 2.1288
H7 5.7283 7.3563 4.5782 1.0994 2.1747 3.3746 5.8994 5.8994 4.8248 4.8248 1.7925 1.7925 2.5299 2.5299
H8 1.0915 2.4510 2.1846 4.8818 4.0280 2.6449 5.8994 1.8100 3.0912 2.5116 5.0341 4.7023 4.2556 4.6208
H9 1.0915 2.4510 2.1846 4.8818 4.0280 2.6449 5.8994 1.8100 2.5116 3.0912 4.7023 5.0341 4.6208 4.2556
H10 2.1693 2.9516 1.1038 4.1070 2.7199 2.1387 4.8248 3.0912 2.5116 1.7940 4.2615 4.6220 3.0856 2.5115
H11 2.1693 2.9516 1.1038 4.1070 2.7199 2.1387 4.8248 2.5116 3.0912 1.7940 4.6220 4.2615 2.5115 3.0856
H12 4.8168 6.5954 4.0054 1.0980 2.1633 2.6313 1.7925 5.0341 4.7023 4.2615 4.6220 1.7849 3.0886 2.5184
H13 4.8168 6.5954 4.0054 1.0980 2.1633 2.6313 1.7925 4.7023 5.0341 4.6220 4.2615 1.7849 2.5184 3.0886
H14 4.0570 5.3598 2.6887 2.1863 1.1058 2.1288 2.5299 4.2556 4.6208 3.0856 2.5115 3.0886 2.5184 1.7910
H15 4.0570 5.3598 2.6887 2.1863 1.1058 2.1288 2.5299 4.6208 4.2556 2.5115 3.0856 2.5184 3.0886 1.7910
Maximum atom distance is 7.3563Å 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 105.659 Cl2 C1 C3 110.016
C3 O6 C5 113.581 C4 C5 O6 107.486
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H10 109.530 C1 C3 H11 109.530
Cl2 C1 H8 108.275 Cl2 C1 H9 108.275
C3 C1 H8 110.217 C3 C1 H9 110.217
C4 C5 H14 110.297 C4 C5 H15 110.297
C5 C4 H7 110.562 C5 C4 H12 109.840
C5 C4 H13 109.840 O6 C3 H10 112.266
O6 C3 H11 112.266 O6 C5 H14 110.860
O6 C5 H15 110.860 H7 C4 H12 108.993
H7 C4 H13 108.993 H8 C1 H9 109.794
H10 C3 H11 107.560 H12 C4 H13 108.574
H14 C5 H15 107.067

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