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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/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.3516 -0.2538 0.0000   1.2161 0.6422 0.0000
Cl2 -2.7031 0.9747 0.0000   2.8705 -0.1317 0.0000
C3 0.0000 0.4590 0.0000   0.1357 -0.4385 0.0000
C4 3.2404 -1.3854 0.0000   -3.5052 0.3652 0.0000
C5 2.3540 -0.1401 0.0000   -2.2902 -0.5623 0.0000
O6 0.9729 -0.6220 0.0000   -1.1133 0.3064 0.0000
H7 4.2987 -1.1059 0.0000   -4.4334 -0.2149 0.0000
H8 -1.4595 -0.8668 0.8933   1.1378 1.2597 0.8933
H9 -1.4595 -0.8668 -0.8933   1.1378 1.2597 -0.8933
H10 0.0935 1.0938 -0.8921   0.2342 -1.0725 -0.8921
H11 0.0935 1.0938 0.8921   0.2342 -1.0725 0.8921
H12 3.0271 -1.9873 -0.8877   -3.4794 1.0032 -0.8877
H13 3.0271 -1.9873 0.8877   -3.4794 1.0032 0.8877
H14 2.5465 0.4773 0.8903   -2.2914 -1.2090 0.8903
H15 2.5465 0.4773 -0.8903   -2.2914 -1.2090 -0.8903
Atom - Atom Distances (Å)
  C1 Cl2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.8264 1.5281 4.7295 3.7074 2.3535 5.7142 1.0888 1.0888 2.1680 2.1680 4.7923 4.7923 4.0648 4.0648
Cl2 1.8264 2.7519 6.3950 5.1786 4.0078 7.3044 2.3950 2.3950 2.9379 2.9379 6.5112 6.5112 5.3478 5.3478
C3 1.5281 2.7519 3.7286 2.4291 1.4543 4.5746 2.1647 2.1647 1.0989 1.0989 3.9919 3.9919 2.6977 2.6977
C4 4.7295 6.3950 3.7286 1.5286 2.3927 1.0945 4.8121 4.8121 4.1044 4.1044 1.0935 1.0935 2.1781 2.1781
C5 3.7074 5.1786 2.4291 1.5286 1.4628 2.1712 3.9836 3.9836 2.7256 2.7256 2.1571 2.1571 1.1004 1.1004
O6 2.3535 4.0078 1.4543 2.3927 1.4628 3.3608 2.6027 2.6027 2.1244 2.1244 2.6214 2.6214 2.1160 2.1160
H7 5.7142 7.3044 4.5746 1.0945 2.1712 3.3608 5.8319 5.8319 4.8289 4.8289 1.7838 1.7838 2.5237 2.5237
H8 1.0888 2.3950 2.1647 4.8121 3.9836 2.6027 5.8319 1.7866 3.0731 2.5012 4.9554 4.6243 4.2254 4.5865
H9 1.0888 2.3950 2.1647 4.8121 3.9836 2.6027 5.8319 1.7866 2.5012 3.0731 4.6243 4.9554 4.5865 4.2254
H10 2.1680 2.9379 1.0989 4.1044 2.7256 2.1244 4.8289 3.0731 2.5012 1.7843 4.2543 4.6116 3.0943 2.5293
H11 2.1680 2.9379 1.0989 4.1044 2.7256 2.1244 4.8289 2.5012 3.0731 1.7843 4.6116 4.2543 2.5293 3.0943
H12 4.7923 6.5112 3.9919 1.0935 2.1571 2.6214 1.7838 4.9554 4.6243 4.2543 4.6116 1.7754 3.0768 2.5110
H13 4.7923 6.5112 3.9919 1.0935 2.1571 2.6214 1.7838 4.6243 4.9554 4.6116 4.2543 1.7754 2.5110 3.0768
H14 4.0648 5.3478 2.6977 2.1781 1.1004 2.1160 2.5237 4.2254 4.5865 3.0943 2.5293 3.0768 2.5110 1.7807
H15 4.0648 5.3478 2.6977 2.1781 1.1004 2.1160 2.5237 4.5865 4.2254 2.5293 3.0943 2.5110 3.0768 1.7807
Maximum atom distance is 7.3044Å 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 104.183 Cl2 C1 C3 109.926
C3 O6 C5 112.755 C4 C5 O6 106.211
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H10 110.162 C1 C3 H11 110.162
Cl2 C1 H8 107.785 Cl2 C1 H9 107.785
C3 C1 H8 110.503 C3 C1 H9 110.503
C4 C5 H14 110.835 C4 C5 H15 110.835
C5 C4 H7 110.643 C5 C4 H12 109.586
C5 C4 H13 109.586 O6 C3 H10 111.870
O6 C3 H11 111.870 O6 C5 H14 110.485
O6 C5 H15 110.485 H7 C4 H12 109.222
H7 C4 H13 109.222 H8 C1 H9 110.260
H10 C3 H11 108.549 H12 C4 H13 108.546
H14 C5 H15 108.012

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