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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

B3PW91/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.3392 -0.2883 0.0000   1.1943 0.6710 0.0000
Cl2 -2.7059 1.0119 0.0000   2.8840 -0.1676 0.0000
C3 0.0000 0.4271 0.0000   0.1261 -0.4081 0.0000
C4 3.2491 -1.3744 0.0000   -3.5101 0.3536 0.0000
C5 2.3452 -0.1471 0.0000   -2.2840 -0.5521 0.0000
O6 0.9747 -0.6469 0.0000   -1.1222 0.3302 0.0000
H7 4.3034 -1.0772 0.0000   -4.4296 -0.2418 0.0000
H8 -1.4798 -0.8837 0.9000   1.1528 1.2813 0.9000
H9 -1.4798 -0.8837 -0.9000   1.1528 1.2813 -0.9000
H10 0.0896 1.0630 -0.8928   0.2284 -1.0420 -0.8928
H11 0.0896 1.0630 0.8928   0.2284 -1.0420 0.8928
H12 3.0460 -1.9802 -0.8884   -3.4949 0.9922 -0.8884
H13 3.0460 -1.9802 0.8884   -3.4949 0.9922 0.8884
H14 2.5281 0.4739 0.8911   -2.2754 -1.1994 0.8911
H15 2.5281 0.4739 -0.8911   -2.2754 -1.1994 -0.8911
Atom - Atom Distances (Å)
  C1 Cl2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.8863 1.5183 4.7152 3.6872 2.3415 5.6975 1.0882 1.0882 2.1598 2.1598 4.7835 4.7835 4.0412 4.0412
Cl2 1.8863 2.7683 6.4153 5.1823 4.0370 7.3139 2.4303 2.4303 2.9350 2.9350 6.5441 6.5441 5.3365 5.3365
C3 1.5183 2.7683 3.7152 2.4145 1.4503 4.5587 2.1721 2.1721 1.0998 1.0998 3.9828 3.9828 2.6810 2.6810
C4 4.7152 6.4153 3.7152 1.5243 2.3880 1.0954 4.8387 4.8387 4.0891 4.0891 1.0943 1.0943 2.1749 2.1749
C5 3.6872 5.1823 2.4145 1.5243 1.4588 2.1678 3.9979 3.9979 2.7110 2.7110 2.1542 2.1542 1.1014 1.1014
O6 2.3415 4.0370 1.4503 2.3880 1.4588 3.3564 2.6249 2.6249 2.1223 2.1223 2.6187 2.6187 2.1127 2.1127
H7 5.6975 7.3139 4.5587 1.0954 2.1678 3.3564 5.8559 5.8559 4.8097 4.8097 1.7848 1.7848 2.5202 2.5202
H8 1.0882 2.4303 2.1721 4.8387 3.9979 2.6249 5.8559 1.8000 3.0768 2.5005 4.9883 4.6567 4.2316 4.5950
H9 1.0882 2.4303 2.1721 4.8387 3.9979 2.6249 5.8559 1.8000 2.5005 3.0768 4.6567 4.9883 4.5950 4.2316
H10 2.1598 2.9350 1.0998 4.0891 2.7110 2.1223 4.8097 3.0768 2.5005 1.7857 4.2428 4.6015 3.0783 2.5087
H11 2.1598 2.9350 1.0998 4.0891 2.7110 2.1223 4.8097 2.5005 3.0768 1.7857 4.6015 4.2428 2.5087 3.0783
H12 4.7835 6.5441 3.9828 1.0943 2.1542 2.6187 1.7848 4.9883 4.6567 4.2428 4.6015 1.7769 3.0752 2.5081
H13 4.7835 6.5441 3.9828 1.0943 2.1542 2.6187 1.7848 4.6567 4.9883 4.6015 4.2428 1.7769 2.5081 3.0752
H14 4.0412 5.3365 2.6810 2.1749 1.1014 2.1127 2.5202 4.2316 4.5950 3.0783 2.5087 3.0752 2.5081 1.7822
H15 4.0412 5.3365 2.6810 2.1749 1.1014 2.1127 2.5202 4.5950 4.2316 2.5087 3.0783 2.5081 3.0752 1.7822
Maximum atom distance is 7.3139Å 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 104.113 Cl2 C1 C3 108.316
C3 O6 C5 112.189 C4 C5 O6 106.333
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H10 110.137 C1 C3 H11 110.137
Cl2 C1 H8 106.472 Cl2 C1 H9 106.472
C3 C1 H8 111.820 C3 C1 H9 111.820
C4 C5 H14 110.822 C4 C5 H15 110.822
C5 C4 H7 110.624 C5 C4 H12 109.611
C5 C4 H13 109.611 O6 C3 H10 111.926
O6 C3 H11 111.926 O6 C5 H14 110.436
O6 C5 H15 110.436 H7 C4 H12 109.199
H7 C4 H13 109.199 H8 C1 H9 111.592
H10 C3 H11 108.552 H12 C4 H13 108.562
H14 C5 H15 108.011

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