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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

PBE1PBE/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.3768 -0.2390 0.0000   1.2130 0.6938 0.0000
Cl2 -2.6426 1.0034 0.0000   2.8264 -0.0430 0.0000
C3 0.0000 0.4056 0.0000   0.1382 -0.3814 0.0000
C4 3.2229 -1.3665 0.0000   -3.4957 0.1866 0.0000
C5 2.2889 -0.1678 0.0000   -2.2091 -0.6221 0.0000
O6 0.9495 -0.6409 0.0000   -1.1110 0.2791 0.0000
H7 4.2639 -1.0291 0.0000   -4.3594 -0.4853 0.0000
H8 -1.5024 -0.8640 0.8867   1.1181 1.3242 0.8867
H9 -1.5024 -0.8640 -0.8867   1.1181 1.3242 -0.8867
H10 0.1106 1.0426 -0.8907   0.2512 -1.0179 -0.8907
H11 0.1106 1.0426 0.8907   0.2512 -1.0179 0.8907
H12 3.0539 -1.9793 -0.8896   -3.5455 0.8204 -0.8896
H13 3.0539 -1.9793 0.8896   -3.5455 0.8204 0.8896
H14 2.4654 0.4528 0.8916   -2.1636 -1.2657 0.8916
H15 2.4654 0.4528 -0.8916   -2.1636 -1.2657 -0.8916
Atom - Atom Distances (Å)
  C1 Cl2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.7737 1.5203 4.7359 3.6665 2.3608 5.6958 1.0921 1.0921 2.1560 2.1560 4.8426 4.8426 4.0046 4.0046
Cl2 1.7737 2.7094 6.3262 5.0687 3.9505 7.1994 2.3609 2.3609 2.8940 2.8940 6.4914 6.4914 5.2144 5.2144
C3 1.5203 2.7094 3.6780 2.3597 1.4130 4.4988 2.1576 2.1576 1.1006 1.1006 3.9756 3.9756 2.6221 2.6221
C4 4.7359 6.3262 3.6780 1.5196 2.3864 1.0943 4.8340 4.8340 4.0353 4.0353 1.0934 1.0934 2.1630 2.1630
C5 3.6665 5.0687 2.3597 1.5196 1.4206 2.1546 3.9554 3.9554 2.6464 2.6464 2.1582 2.1582 1.1006 1.1006
O6 2.3608 3.9505 1.4130 2.3864 1.4206 3.3371 2.6168 2.6168 2.0811 2.0811 2.6479 2.6479 2.0711 2.0711
H7 5.6958 7.1994 4.4988 1.0943 2.1546 3.3371 5.8364 5.8364 4.7260 4.7260 1.7772 1.7772 2.4951 2.4951
H8 1.0921 2.3609 2.1576 4.8340 3.9554 2.6168 5.8364 1.7734 3.0653 2.4974 5.0158 4.6908 4.1806 4.5431
H9 1.0921 2.3609 2.1576 4.8340 3.9554 2.6168 5.8364 1.7734 2.4974 3.0653 4.6908 5.0158 4.5431 4.1806
H10 2.1560 2.8940 1.1006 4.0353 2.6464 2.0811 4.7260 3.0653 2.4974 1.7813 4.2184 4.5786 3.0116 2.4276
H11 2.1560 2.8940 1.1006 4.0353 2.6464 2.0811 4.7260 2.4974 3.0653 1.7813 4.5786 4.2184 2.4276 3.0116
H12 4.8426 6.4914 3.9756 1.0934 2.1582 2.6479 1.7772 5.0158 4.6908 4.2184 4.5786 1.7791 3.0715 2.5023
H13 4.8426 6.4914 3.9756 1.0934 2.1582 2.6479 1.7772 4.6908 5.0158 4.5786 4.2184 1.7791 2.5023 3.0715
H14 4.0046 5.2144 2.6221 2.1630 1.1006 2.0711 2.4951 4.1806 4.5431 3.0116 2.4276 3.0715 2.5023 1.7832
H15 4.0046 5.2144 2.6221 2.1630 1.1006 2.0711 2.4951 4.5431 4.1806 2.4276 3.0116 2.5023 3.0715 1.7832
Maximum atom distance is 7.1994Å 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 107.126 Cl2 C1 C3 110.443
C3 O6 C5 112.763 C4 C5 O6 108.473
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H10 109.659 C1 C3 H11 109.659
Cl2 C1 H8 108.593 Cl2 C1 H9 108.593
C3 C1 H8 110.292 C3 C1 H9 110.292
C4 C5 H14 110.258 C4 C5 H15 110.258
C5 C4 H7 109.968 C5 C4 H12 110.309
C5 C4 H13 110.309 O6 C3 H10 111.169
O6 C3 H11 111.169 O6 C5 H14 109.818
O6 C5 H15 109.818 H7 C4 H12 108.656
H7 C4 H13 108.656 H8 C1 H9 108.573
H10 C3 H11 108.052 H12 C4 H13 108.899
H14 C5 H15 108.213

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