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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

TPSSh/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.3592 -0.2690 0.0000   1.2218 0.6534 0.0000
Cl2 -2.6822 0.9580 0.0000   2.8449 -0.1350 0.0000
C3 0.0000 0.4206 0.0000   0.1225 -0.4023 0.0000
C4 3.2459 -1.3331 0.0000   -3.4935 0.3295 0.0000
C5 2.3112 -0.1327 0.0000   -2.2496 -0.5464 0.0000
O6 0.9710 -0.6058 0.0000   -1.1053 0.2966 0.0000
H7 4.2883 -0.9992 0.0000   -4.3934 -0.2935 0.0000
H8 -1.4842 -0.8843 0.8915   1.1622 1.2784 0.8915
H9 -1.4842 -0.8843 -0.8915   1.1622 1.2784 -0.8915
H10 0.0959 1.0615 -0.8907   0.2175 -1.0434 -0.8907
H11 0.0959 1.0615 0.8907   0.2175 -1.0434 0.8907
H12 3.0769 -1.9496 -0.8877   -3.5114 0.9686 -0.8877
H13 3.0769 -1.9496 0.8877   -3.5114 0.9686 0.8877
H14 2.4883 0.4949 0.8890   -2.2361 -1.1984 0.8890
H15 2.4883 0.4949 -0.8890   -2.2361 -1.1984 -0.8890
Atom - Atom Distances (Å)
  C1 Cl2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.8044 1.5241 4.7264 3.6729 2.3543 5.6945 1.0904 1.0904 2.1635 2.1635 4.8261 4.8261 4.0220 4.0220
Cl2 1.8044 2.7355 6.3554 5.1111 3.9738 7.2401 2.3715 2.3715 2.9192 2.9192 6.5122 6.5122 5.2667 5.2667
C3 1.5241 2.7355 3.6893 2.3765 1.4129 4.5173 2.1680 2.1680 1.1015 1.1015 3.9841 3.9841 2.6434 2.6434
C4 4.7264 6.3554 3.6893 1.5214 2.3884 1.0946 4.8342 4.8342 4.0558 4.0558 1.0939 1.0939 2.1693 2.1693
C5 3.6729 5.1111 2.3765 1.5214 1.4213 2.1587 3.9705 3.9705 2.6696 2.6696 2.1623 2.1623 1.1026 1.1026
O6 2.3543 3.9738 1.4129 2.3884 1.4213 3.3406 2.6268 2.6268 2.0830 2.0830 2.6512 2.6512 2.0747 2.0747
H7 5.6945 7.2401 4.5173 1.0946 2.1587 3.3406 5.8421 5.8421 4.7557 4.7557 1.7773 1.7773 2.5026 2.5026
H8 1.0904 2.3715 2.1680 4.8342 3.9705 2.6268 5.8421 1.7829 3.0755 2.5065 5.0104 4.6839 4.2051 4.5665
H9 1.0904 2.3715 2.1680 4.8342 3.9705 2.6268 5.8421 1.7829 2.5065 3.0755 4.6839 5.0104 4.5665 4.2051
H10 2.1635 2.9192 1.1015 4.0558 2.6696 2.0830 4.7557 3.0755 2.5065 1.7814 4.2371 4.5952 3.0351 2.4586
H11 2.1635 2.9192 1.1015 4.0558 2.6696 2.0830 4.7557 2.5065 3.0755 1.7814 4.5952 4.2371 2.4586 3.0351
H12 4.8261 6.5122 3.9841 1.0939 2.1623 2.6512 1.7773 5.0104 4.6839 4.2371 4.5952 1.7753 3.0788 2.5144
H13 4.8261 6.5122 3.9841 1.0939 2.1623 2.6512 1.7773 4.6839 5.0104 4.5952 4.2371 1.7753 2.5144 3.0788
H14 4.0220 5.2667 2.6434 2.1693 1.1026 2.0747 2.5026 4.2051 4.5665 3.0351 2.4586 3.0788 2.5144 1.7781
H15 4.0220 5.2667 2.6434 2.1693 1.1026 2.0747 2.5026 4.5665 4.2051 2.4586 3.0351 2.5144 3.0788 1.7781
Maximum atom distance is 7.2401Å 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 106.508 Cl2 C1 C3 110.253
C3 O6 C5 113.968 C4 C5 O6 108.465
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H10 109.931 C1 C3 H11 109.931
Cl2 C1 H8 107.436 Cl2 C1 H9 107.436
C3 C1 H8 110.953 C3 C1 H9 110.953
C4 C5 H14 110.515 C4 C5 H15 110.515
C5 C4 H7 110.151 C5 C4 H12 110.475
C5 C4 H13 110.475 O6 C3 H10 111.275
O6 C3 H11 111.275 O6 C5 H14 109.935
O6 C5 H15 109.935 H7 C4 H12 108.603
H7 C4 H13 108.603 H8 C1 H9 109.685
H10 C3 H11 107.926 H12 C4 H13 108.477
H14 C5 H15 107.477

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