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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

B3LYP/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.3530 -0.2821 0.0000   1.1991 0.6871 0.0000
Cl2 -2.6925 0.9375 0.0000   2.8505 -0.0578 0.0000
C3 0.0000 0.4139 0.0000   0.1282 -0.3936 0.0000
C4 3.2592 -1.2955 0.0000   -3.5002 0.2227 0.0000
C5 2.3079 -0.1117 0.0000   -2.2291 -0.6084 0.0000
O6 0.9756 -0.6079 0.0000   -1.1159 0.2759 0.0000
H7 4.2976 -0.9502 0.0000   -4.3806 -0.4272 0.0000
H8 -1.4747 -0.9000 0.8899   1.1235 1.3124 0.8899
H9 -1.4747 -0.9000 -0.8899   1.1235 1.3124 -0.8899
H10 0.0933 1.0579 -0.8887   0.2388 -1.0348 -0.8887
H11 0.0933 1.0579 0.8887   0.2388 -1.0348 0.8887
H12 3.0995 -1.9159 -0.8864   -3.5404 0.8620 -0.8864
H13 3.0995 -1.9159 0.8864   -3.5404 0.8620 0.8864
H14 2.4747 0.5219 0.8869   -2.1915 -1.2624 0.8869
H15 2.4747 0.5219 -0.8869   -2.1915 -1.2624 -0.8869
Atom - Atom Distances (Å)
  C1 Cl2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.8115 1.5215 4.7222 3.6648 2.3512 5.6899 1.0902 1.0902 2.1626 2.1626 4.8249 4.8249 4.0105 4.0105
Cl2 1.8115 2.7429 6.3568 5.1093 3.9803 7.2405 2.3773 2.3773 2.9267 2.9267 6.5173 6.5173 5.2592 5.2592
C3 1.5215 2.7429 3.6803 2.3670 1.4128 4.5089 2.1663 2.1663 1.1014 1.1014 3.9775 3.9775 2.6310 2.6310
C4 4.7222 6.3568 3.6803 1.5187 2.3849 1.0943 4.8330 4.8330 4.0436 4.0436 1.0936 1.0936 2.1691 2.1691
C5 3.6648 5.1093 2.3670 1.5187 1.4217 2.1591 3.9650 3.9650 2.6574 2.6574 2.1604 2.1604 1.1026 1.1026
O6 2.3512 3.9803 1.4128 2.3849 1.4217 3.3396 2.6232 2.6232 2.0840 2.0840 2.6472 2.6472 2.0761 2.0761
H7 5.6899 7.2405 4.5089 1.0943 2.1591 3.3396 5.8407 5.8407 4.7432 4.7432 1.7759 1.7759 2.5052 2.5052
H8 1.0902 2.3773 2.1663 4.8330 3.9650 2.6232 5.8407 1.7798 3.0750 2.5084 5.0110 4.6856 4.1975 4.5581
H9 1.0902 2.3773 2.1663 4.8330 3.9650 2.6232 5.8407 1.7798 2.5084 3.0750 4.6856 5.0110 4.5581 4.1975
H10 2.1626 2.9267 1.1014 4.0436 2.6574 2.0840 4.7432 3.0750 2.5084 1.7774 4.2285 4.5860 3.0184 2.4409
H11 2.1626 2.9267 1.1014 4.0436 2.6574 2.0840 4.7432 2.5084 3.0750 1.7774 4.5860 4.2285 2.4409 3.0184
H12 4.8249 6.5173 3.9775 1.0936 2.1604 2.6472 1.7759 5.0110 4.6856 4.2285 4.5860 1.7728 3.0785 2.5165
H13 4.8249 6.5173 3.9775 1.0936 2.1604 2.6472 1.7759 4.6856 5.0110 4.5860 4.2285 1.7728 2.5165 3.0785
H14 4.0105 5.2592 2.6310 2.1691 1.1026 2.0761 2.5052 4.1975 4.5581 3.0184 2.4409 3.0785 2.5165 1.7738
H15 4.0105 5.2592 2.6310 2.1691 1.1026 2.0761 2.5052 4.5581 4.1975 2.4409 3.0184 2.5165 3.0785 1.7738
Maximum atom distance is 7.2405Å 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 106.452 Cl2 C1 C3 110.463
C3 O6 C5 113.247 C4 C5 O6 108.358
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H10 110.048 C1 C3 H11 110.048
Cl2 C1 H8 107.399 Cl2 C1 H9 107.399
C3 C1 H8 111.012 C3 C1 H9 111.012
C4 C5 H14 110.679 C4 C5 H15 110.679
C5 C4 H7 110.387 C5 C4 H12 110.529
C5 C4 H13 110.529 O6 C3 H10 111.367
O6 C3 H11 111.367 O6 C5 H14 110.018
O6 C5 H15 110.018 H7 C4 H12 108.515
H7 C4 H13 108.515 H8 C1 H9 109.423
H10 C3 H11 107.579 H12 C4 H13 108.295
H14 C5 H15 107.094

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