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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/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.3612 -0.2735 0.0000   1.2053 0.6891 0.0000
Cl2 -2.6607 0.9581 0.0000   2.8271 -0.0696 0.0000
C3 0.0000 0.4021 0.0000   0.1269 -0.3815 0.0000
C4 3.2416 -1.2991 0.0000   -3.4859 0.2097 0.0000
C5 2.2839 -0.1215 0.0000   -2.2056 -0.6055 0.0000
O6 0.9593 -0.6350 0.0000   -1.1106 0.2998 0.0000
H7 4.2858 -0.9472 0.0000   -4.3658 -0.4537 0.0000
H8 -1.4812 -0.8989 0.8965   1.1219 1.3204 0.8965
H9 -1.4812 -0.8989 -0.8965   1.1219 1.3204 -0.8965
H10 0.1015 1.0488 -0.8957   0.2347 -1.0273 -0.8957
H11 0.1015 1.0488 0.8957   0.2347 -1.0273 0.8957
H12 3.0776 -1.9218 -0.8934   -3.5268 0.8524 -0.8934
H13 3.0776 -1.9218 0.8934   -3.5268 0.8524 0.8934
H14 2.4449 0.5172 0.8937   -2.1567 -1.2623 0.8937
H15 2.4449 0.5172 -0.8937   -2.1567 -1.2623 -0.8937
Atom - Atom Distances (Å)
  C1 Cl2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.7904 1.5196 4.7156 3.6483 2.3484 5.6871 1.0996 1.0996 2.1657 2.1657 4.8185 4.8185 3.9888 3.9888
Cl2 1.7904 2.7181 6.3191 5.0611 3.9550 7.2031 2.3755 2.3755 2.9051 2.9051 6.4822 6.4822 5.2019 5.2019
C3 1.5196 2.7181 3.6608 2.3432 1.4127 4.4932 2.1657 2.1657 1.1095 1.1095 3.9585 3.9585 2.6057 2.6057
C4 4.7156 6.3191 3.6608 1.5178 2.3769 1.1020 4.8237 4.8237 4.0218 4.0218 1.1013 1.1013 2.1754 2.1754
C5 3.6483 5.0611 2.3432 1.5178 1.4207 2.1655 3.9477 3.9477 2.6334 2.6334 2.1608 2.1608 1.1102 1.1102
O6 2.3484 3.9550 1.4127 2.3769 1.4207 3.3412 2.6133 2.6133 2.0913 2.0913 2.6346 2.6346 2.0817 2.0817
H7 5.6871 7.2031 4.4932 1.1020 2.1655 3.3412 5.8365 5.8365 4.7218 4.7218 1.7910 1.7910 2.5164 2.5164
H8 1.0996 2.3755 2.1657 4.8237 3.9477 2.6133 5.8365 1.7929 3.0839 2.5097 5.0032 4.6721 4.1737 4.5414
H9 1.0996 2.3755 2.1657 4.8237 3.9477 2.6133 5.8365 1.7929 2.5097 3.0839 4.6721 5.0032 4.5414 4.1737
H10 2.1657 2.9051 1.1095 4.0218 2.6334 2.0913 4.7218 3.0839 2.5097 1.7914 4.2050 4.5697 2.9960 2.4029
H11 2.1657 2.9051 1.1095 4.0218 2.6334 2.0913 4.7218 2.5097 3.0839 1.7914 4.5697 4.2050 2.4029 2.9960
H12 4.8185 6.4822 3.9585 1.1013 2.1608 2.6346 1.7910 5.0032 4.6721 4.2050 4.5697 1.7868 3.0892 2.5197
H13 4.8185 6.4822 3.9585 1.1013 2.1608 2.6346 1.7910 4.6721 5.0032 4.5697 4.2050 1.7868 2.5197 3.0892
H14 3.9888 5.2019 2.6057 2.1754 1.1102 2.0817 2.5164 4.1737 4.5414 2.9960 2.4029 3.0892 2.5197 1.7875
H15 3.9888 5.2019 2.6057 2.1754 1.1102 2.0817 2.5164 4.5414 4.1737 2.4029 2.9960 2.5197 3.0892 1.7875
Maximum atom distance is 7.2031Å 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 106.372 Cl2 C1 C3 110.138
C3 O6 C5 111.579 C4 C5 O6 107.928
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H10 109.944 C1 C3 H11 109.944
Cl2 C1 H8 108.180 Cl2 C1 H9 108.180
C3 C1 H8 110.524 C3 C1 H9 110.524
C4 C5 H14 110.785 C4 C5 H15 110.785
C5 C4 H7 110.497 C5 C4 H12 110.168
C5 C4 H13 110.168 O6 C3 H10 111.460
O6 C3 H11 111.460 O6 C5 H14 110.066
O6 C5 H15 110.066 H7 C4 H12 108.763
H7 C4 H13 108.763 H8 C1 H9 109.228
H10 C3 H11 107.672 H12 C4 H13 108.431
H14 C5 H15 107.223

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