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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

MP2/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.3877 -0.2183 0.0000   1.2499 0.6412 0.0000
Cl2 -2.6150 1.0684 0.0000   2.8180 -0.1973 0.0000
C3 0.0000 0.3902 0.0000   0.1220 -0.3707 0.0000
C4 3.2048 -1.4174 0.0000   -3.4873 0.3444 0.0000
C5 2.2797 -0.2147 0.0000   -2.2326 -0.5089 0.0000
O6 0.9319 -0.6800 0.0000   -1.0978 0.3546 0.0000
H7 4.2420 -1.0828 0.0000   -4.3679 -0.2977 0.0000
H8 -1.5259 -0.8328 0.8855   1.1890 1.2682 0.8855
H9 -1.5259 -0.8328 -0.8855   1.1890 1.2682 -0.8855
H10 0.1250 1.0182 -0.8891   0.1996 -1.0062 -0.8891
H11 0.1250 1.0182 0.8891   0.1996 -1.0062 0.8891
H12 3.0328 -2.0240 -0.8870   -3.5136 0.9743 -0.8870
H13 3.0328 -2.0240 0.8870   -3.5136 0.9743 0.8870
H14 2.4568 0.3991 0.8900   -2.2088 -1.1472 0.8900
H15 2.4568 0.3991 -0.8900   -2.2088 -1.1472 -0.8900
Atom - Atom Distances (Å)
  C1 Cl2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.7782 1.5152 4.7465 3.6674 2.3651 5.6957 1.0867 1.0867 2.1465 2.1465 4.8567 4.8567 3.9941 3.9941
Cl2 1.7782 2.7015 6.3285 5.0602 3.9544 7.1866 2.3633 2.3633 2.8811 2.8811 6.4998 6.4998 5.1926 5.1926
C3 1.5152 2.7015 3.6795 2.3586 1.4191 4.4905 2.1467 2.1467 1.0956 1.0956 3.9766 3.9766 2.6130 2.6130
C4 4.7465 6.3285 3.6795 1.5174 2.3896 1.0898 4.8483 4.8483 4.0259 4.0259 1.0882 1.0882 2.1567 2.1567
C5 3.6674 5.0602 2.3586 1.5174 1.4260 2.1457 3.9559 3.9559 2.6369 2.6369 2.1511 2.1511 1.0955 1.0955
O6 2.3651 3.9544 1.4191 2.3896 1.4260 3.3346 2.6169 2.6169 2.0798 2.0798 2.6471 2.6471 2.0693 2.0693
H7 5.6957 7.1866 4.4905 1.0898 2.1457 3.3346 5.8408 5.8408 4.7069 4.7069 1.7705 1.7705 2.4850 2.4850
H8 1.0867 2.3633 2.1467 4.8483 3.9559 2.6169 5.8408 1.7710 3.0497 2.4803 5.0341 4.7118 4.1689 4.5312
H9 1.0867 2.3633 2.1467 4.8483 3.9559 2.6169 5.8408 1.7710 2.4803 3.0497 4.7118 5.0341 4.5312 4.1689
H10 2.1465 2.8811 1.0956 4.0259 2.6369 2.0798 4.7069 3.0497 2.4803 1.7782 4.2083 4.5678 2.9976 2.4126
H11 2.1465 2.8811 1.0956 4.0259 2.6369 2.0798 4.7069 2.4803 3.0497 1.7782 4.5678 4.2083 2.4126 2.9976
H12 4.8567 6.4998 3.9766 1.0882 2.1511 2.6471 1.7705 5.0341 4.7118 4.2083 4.5678 1.7740 3.0595 2.4906
H13 4.8567 6.4998 3.9766 1.0882 2.1511 2.6471 1.7705 4.7118 5.0341 4.5678 4.2083 1.7740 2.4906 3.0595
H14 3.9941 5.1926 2.6130 2.1567 1.0955 2.0693 2.4850 4.1689 4.5312 2.9976 2.4126 3.0595 2.4906 1.7800
H15 3.9941 5.1926 2.6130 2.1567 1.0955 2.0693 2.4850 4.5312 4.1689 2.4126 2.9976 2.4906 3.0595 1.7800
Maximum atom distance is 7.1866Å 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 107.368 Cl2 C1 C3 109.970
C3 O6 C5 111.999 C4 C5 O6 108.519
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H10 109.550 C1 C3 H11 109.550
Cl2 C1 H8 108.750 Cl2 C1 H9 108.750
C3 C1 H8 110.096 C3 C1 H9 110.096
C4 C5 H14 110.218 C4 C5 H15 110.218
C5 C4 H7 109.685 C5 C4 H12 110.206
C5 C4 H13 110.206 O6 C3 H10 110.937
O6 C3 H11 110.937 O6 C5 H14 109.608
O6 C5 H15 109.608 H7 C4 H12 108.759
H7 C4 H13 108.759 H8 C1 H9 109.146
H10 C3 H11 108.483 H12 C4 H13 109.191
H14 C5 H15 108.660

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