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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

G3B3
This model chemistry uses a geometry from B3LYP/6-31G*


Point group is Cs
Atom Internal
x (Å) y (Å) z (Å)
C1 -1.3537 -0.2831 0.0000
Cl2 -2.6921 0.9369 0.0000
C3 0.0000 0.4134 0.0000
C4 3.2601 -1.2939 0.0000
C5 2.3066 -0.1107 0.0000
O6 0.9754 -0.6077 0.0000
H7 4.2989 -0.9462 0.0000
H8 -1.4746 -0.9022 0.8902
H9 -1.4746 -0.9022 -0.8902
H10 0.0948 1.0570 -0.8895
H11 0.0948 1.0570 0.8895
H12 3.1009 -1.9150 -0.8874
H13 3.1009 -1.9150 0.8874
H14 2.4716 0.5233 0.8877
H15 2.4716 0.5233 -0.8877
Atom - Atom Distances (Å)
  C1 Cl2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.8111 1.5223 4.7231 3.6643 2.3516 5.6913 1.0910 1.0910 2.1645 2.1645 4.8264 4.8264 4.0089 4.0089
Cl2 1.8111 2.7426 6.3565 5.1073 3.9796 7.2402 2.3785 2.3785 2.9279 2.9279 6.5177 6.5177 5.2558 5.2558
C3 1.5223 2.7426 3.6800 2.3654 1.4121 4.5088 2.1673 2.1673 1.1020 1.1020 3.9780 3.9780 2.6285 2.6285
C4 4.7231 6.3565 3.6800 1.5195 2.3854 1.0955 4.8335 4.8335 4.0419 4.0419 1.0947 1.0947 2.1706 2.1706
C5 3.6643 5.1073 2.3654 1.5195 1.4209 2.1604 3.9644 3.9644 2.6546 2.6546 2.1619 2.1619 1.1032 1.1032
O6 2.3516 3.9796 1.4121 2.3854 1.4209 3.3407 2.6233 2.6233 2.0828 2.0828 2.6484 2.6484 2.0750 2.0750
H7 5.6913 7.2402 4.5088 1.0955 2.1604 3.3407 5.8419 5.8419 4.7412 4.7412 1.7780 1.7780 2.5072 2.5072
H8 1.0910 2.3785 2.1673 4.8335 3.9644 2.6233 5.8419 1.7804 3.0771 2.5102 5.0121 4.6862 4.1957 4.5569
H9 1.0910 2.3785 2.1673 4.8335 3.9644 2.6233 5.8419 1.7804 2.5102 3.0771 4.6862 5.0121 4.5569 4.1957
H10 2.1645 2.9279 1.1020 4.0419 2.6546 2.0828 4.7412 3.0771 2.5102 1.7790 4.2273 4.5855 3.0154 2.4360
H11 2.1645 2.9279 1.1020 4.0419 2.6546 2.0828 4.7412 2.5102 3.0771 1.7790 4.5855 4.2273 2.4360 3.0154
H12 4.8264 6.5177 3.9780 1.0947 2.1619 2.6484 1.7780 5.0121 4.6862 4.2273 4.5855 1.7747 3.0809 2.5181
H13 4.8264 6.5177 3.9780 1.0947 2.1619 2.6484 1.7780 4.6862 5.0121 4.5855 4.2273 1.7747 2.5181 3.0809
H14 4.0089 5.2558 2.6285 2.1706 1.1032 2.0750 2.5072 4.1957 4.5569 3.0154 2.4360 3.0809 2.5181 1.7753
H15 4.0089 5.2558 2.6285 2.1706 1.1032 2.0750 2.5072 4.5569 4.1957 2.4360 3.0154 2.5181 3.0809 1.7753
Maximum atom distance is 7.2402Å 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 106.465 Cl2 C1 C3 110.425
C3 O6 C5 113.216 C4 C5 O6 108.388
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H10 110.101 C1 C3 H11 110.101
Cl2 C1 H8 107.478 Cl2 C1 H9 107.478
C3 C1 H8 110.986 C3 C1 H9 110.986
C4 C5 H14 110.708 C4 C5 H15 110.708
C5 C4 H7 110.355 C5 C4 H12 110.519
C5 C4 H13 110.519 O6 C3 H10 111.281
O6 C3 H11 111.281 O6 C5 H14 109.946
O6 C5 H15 109.946 H7 C4 H12 108.538
H7 C4 H13 108.538 H8 C1 H9 109.359
H10 C3 H11 107.632 H12 C4 H13 108.304
H14 C5 H15 107.145

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