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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

B3PW91/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.3626 -0.2580 0.0000   1.2244 0.6512 0.0000
Cl2 -2.6486 0.9890 0.0000   2.8228 -0.1574 0.0000
C3 0.0000 0.3982 0.0000   0.1183 -0.3802 0.0000
C4 3.2250 -1.3373 0.0000   -3.4767 0.3187 0.0000
C5 2.2847 -0.1559 0.0000   -2.2278 -0.5300 0.0000
O6 0.9539 -0.6339 0.0000   -1.0992 0.3218 0.0000
H7 4.2615 -0.9960 0.0000   -4.3650 -0.3153 0.0000
H8 -1.5024 -0.8706 0.8875   1.1759 1.2777 0.8875
H9 -1.5024 -0.8706 -0.8875   1.1759 1.2777 -0.8875
H10 0.1083 1.0378 -0.8865   0.2050 -1.0231 -0.8865
H11 0.1083 1.0378 0.8865   0.2050 -1.0231 0.8865
H12 3.0656 -1.9556 -0.8843   -3.5082 0.9563 -0.8843
H13 3.0656 -1.9556 0.8843   -3.5082 0.9563 0.8843
H14 2.4536 0.4744 0.8848   -2.2019 -1.1821 0.8848
H15 2.4536 0.4744 -0.8848   -2.2019 -1.1821 -0.8848
Atom - Atom Distances (Å)
  C1 Cl2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.7913 1.5123 4.7128 3.6487 2.3468 5.6723 1.0874 1.0874 2.1513 2.1513 4.8241 4.8241 3.9853 3.9853
Cl2 1.7913 2.7137 6.3175 5.0644 3.9512 7.1895 2.3578 2.3578 2.8962 2.8962 6.4887 6.4887 5.2039 5.2039
C3 1.5123 2.7137 3.6623 2.3509 1.4054 4.4838 2.1574 2.1574 1.0985 1.0985 3.9648 3.9648 2.6094 2.6094
C4 4.7128 6.3175 3.6623 1.5099 2.3775 1.0913 4.8326 4.8326 4.0176 4.0176 1.0907 1.0907 2.1588 2.1588
C5 3.6487 5.0644 2.3509 1.5099 1.4139 2.1479 3.9548 3.9548 2.6358 2.6358 2.1518 2.1518 1.0994 1.0994
O6 2.3468 3.9512 1.4054 2.3775 1.4139 3.3273 2.6225 2.6225 2.0725 2.0725 2.6434 2.6434 2.0640 2.0640
H7 5.6723 7.1895 4.4838 1.0913 2.1479 3.3273 5.8332 5.8332 4.7087 4.7087 1.7700 1.7700 2.4926 2.4926
H8 1.0874 2.3578 2.1574 4.8326 3.9548 2.6225 5.8332 1.7749 3.0632 2.4972 5.0182 4.6951 4.1785 4.5388
H9 1.0874 2.3578 2.1574 4.8326 3.9548 2.6225 5.8332 1.7749 2.4972 3.0632 4.6951 5.0182 4.5388 4.1785
H10 2.1513 2.8962 1.0985 4.0176 2.6358 2.0725 4.7087 3.0632 2.4972 1.7729 4.2078 4.5652 2.9926 2.4121
H11 2.1513 2.8962 1.0985 4.0176 2.6358 2.0725 4.7087 2.4972 3.0632 1.7729 4.5652 4.2078 2.4121 2.9926
H12 4.8241 6.4887 3.9648 1.0907 2.1518 2.6434 1.7700 5.0182 4.6951 4.2078 4.5652 1.7685 3.0674 2.5058
H13 4.8241 6.4887 3.9648 1.0907 2.1518 2.6434 1.7700 4.6951 5.0182 4.5652 4.2078 1.7685 2.5058 3.0674
H14 3.9853 5.2039 2.6094 2.1588 1.0994 2.0640 2.4926 4.1785 4.5388 2.9926 2.4121 3.0674 2.5058 1.7696
H15 3.9853 5.2039 2.6094 2.1588 1.0994 2.0640 2.4926 4.5388 4.1785 2.4121 2.9926 2.5058 3.0674 1.7696
Maximum atom distance is 7.1895Å 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 107.036 Cl2 C1 C3 110.169
C3 O6 C5 112.994 C4 C5 O6 108.764
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H10 109.964 C1 C3 H11 109.964
Cl2 C1 H8 107.449 Cl2 C1 H9 107.449
C3 C1 H8 111.118 C3 C1 H9 111.118
C4 C5 H14 110.664 C4 C5 H15 110.664
C5 C4 H7 110.290 C5 C4 H12 110.639
C5 C4 H13 110.639 O6 C3 H10 111.143
O6 C3 H11 111.143 O6 C5 H14 109.782
O6 C5 H15 109.782 H7 C4 H12 108.430
H7 C4 H13 108.430 H8 C1 H9 109.400
H10 C3 H11 107.605 H12 C4 H13 108.339
H14 C5 H15 107.175

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