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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

HF/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.3559 -0.2642 0.0000   1.2026 0.6796 0.0000
Cl2 -2.6634 0.9562 0.0000   2.8291 -0.0645 0.0000
C3 0.0000 0.4084 0.0000   0.1292 -0.3875 0.0000
C4 3.2303 -1.3238 0.0000   -3.4832 0.2339 0.0000
C5 2.2920 -0.1378 0.0000   -2.2178 -0.5943 0.0000
O6 0.9659 -0.5978 0.0000   -1.1054 0.2615 0.0000
H7 4.2620 -0.9926 0.0000   -4.3571 -0.4067 0.0000
H8 -1.4849 -0.8720 0.8781   1.1328 1.2970 0.8781
H9 -1.4849 -0.8720 -0.8781   1.1328 1.2970 -0.8781
H10 0.1087 1.0365 -0.8776   0.2248 -1.0177 -0.8776
H11 0.1087 1.0365 0.8776   0.2248 -1.0177 0.8776
H12 3.0667 -1.9356 -0.8772   -3.5215 0.8661 -0.8772
H13 3.0667 -1.9356 0.8772   -3.5215 0.8661 0.8772
H14 2.4543 0.4831 0.8765   -2.1754 -1.2347 0.8765
H15 2.4543 0.4831 -0.8765   -2.1754 -1.2347 -0.8765
Atom - Atom Distances (Å)
  C1 Cl2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.7886 1.5136 4.7070 3.6500 2.3456 5.6649 1.0757 1.0757 2.1464 2.1464 4.8085 4.8085 3.9804 3.9804
Cl2 1.7886 2.7191 6.3194 5.0747 3.9480 7.1944 2.3457 2.3457 2.9088 2.9088 6.4781 6.4781 5.2137 5.2137
C3 1.5136 2.7191 3.6655 2.3562 1.3948 4.4864 2.1484 2.1484 1.0847 1.0847 3.9584 3.9584 2.6072 2.6072
C4 4.7070 6.3194 3.6655 1.5124 2.3780 1.0836 4.8176 4.8176 4.0108 4.0108 1.0819 1.0819 2.1530 2.1530
C5 3.6500 5.0747 2.3562 1.5124 1.4036 2.1475 3.9465 3.9465 2.6298 2.6298 2.1452 2.1452 1.0863 1.0863
O6 2.3456 3.9480 1.3948 2.3780 1.4036 3.3197 2.6178 2.6178 2.0435 2.0435 2.6405 2.6405 2.0376 2.0376
H7 5.6649 7.1944 4.4864 1.0836 2.1475 3.3197 5.8149 5.8149 4.7051 4.7051 1.7571 1.7571 2.4927 2.4927
H8 1.0757 2.3457 2.1484 4.8176 3.9465 2.6178 5.8149 1.7562 3.0438 2.4864 4.9930 4.6742 4.1658 4.5202
H9 1.0757 2.3457 2.1484 4.8176 3.9465 2.6178 5.8149 1.7562 2.4864 3.0438 4.6742 4.9930 4.5202 4.1658
H10 2.1464 2.9088 1.0847 4.0108 2.6298 2.0435 4.7051 3.0438 2.4864 1.7553 4.1932 4.5456 2.9808 2.4100
H11 2.1464 2.9088 1.0847 4.0108 2.6298 2.0435 4.7051 2.4864 3.0438 1.7553 4.5456 4.1932 2.4100 2.9808
H12 4.8085 6.4781 3.9584 1.0819 2.1452 2.6405 1.7571 4.9930 4.6742 4.1932 4.5456 1.7544 3.0497 2.4950
H13 4.8085 6.4781 3.9584 1.0819 2.1452 2.6405 1.7571 4.6742 4.9930 4.5456 4.1932 1.7544 2.4950 3.0497
H14 3.9804 5.2137 2.6072 2.1530 1.0863 2.0376 2.4927 4.1658 4.5202 2.9808 2.4100 3.0497 2.4950 1.7530
H15 3.9804 5.2137 2.6072 2.1530 1.0863 2.0376 2.4927 4.5202 4.1658 2.4100 2.9808 2.4950 3.0497 1.7530
Maximum atom distance is 7.1944Å 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 107.442 Cl2 C1 C3 110.586
C3 O6 C5 114.699 C4 C5 O6 109.220
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H10 110.310 C1 C3 H11 110.310
Cl2 C1 H8 107.327 Cl2 C1 H9 107.327
C3 C1 H8 111.015 C3 C1 H9 111.015
C4 C5 H14 110.825 C4 C5 H15 110.825
C5 C4 H7 110.551 C5 C4 H12 110.463
C5 C4 H13 110.463 O6 C3 H10 110.385
O6 C3 H11 110.385 O6 C5 H14 109.176
O6 C5 H15 109.176 H7 C4 H12 108.473
H7 C4 H13 108.473 H8 C1 H9 109.432
H10 C3 H11 108.021 H12 C4 H13 108.347
H14 C5 H15 107.579

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