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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

wB97X-D/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.3592 -0.2638 0.0000   1.2158 0.6623 0.0000
Cl2 -2.6599 0.9688 0.0000   2.8283 -0.1194 0.0000
C3 0.0000 0.4028 0.0000   0.1218 -0.3840 0.0000
C4 3.2332 -1.3206 0.0000   -3.4811 0.2816 0.0000
C5 2.2896 -0.1398 0.0000   -2.2248 -0.5588 0.0000
O6 0.9607 -0.6238 0.0000   -1.1043 0.3042 0.0000
H7 4.2689 -0.9811 0.0000   -4.3658 -0.3552 0.0000
H8 -1.4886 -0.8765 0.8868   1.1540 1.2855 0.8868
H9 -1.4886 -0.8765 -0.8868   1.1540 1.2855 -0.8868
H10 0.1091 1.0388 -0.8863   0.2100 -1.0232 -0.8863
H11 0.1091 1.0388 0.8863   0.2100 -1.0232 0.8863
H12 3.0693 -1.9353 -0.8840   -3.5107 0.9170 -0.8840
H13 3.0693 -1.9353 0.8840   -3.5107 0.9170 0.8840
H14 2.4512 0.4884 0.8847   -2.1889 -1.2065 0.8847
H15 2.4512 0.4884 -0.8847   -2.1889 -1.2065 -0.8847
Atom - Atom Distances (Å)
  C1 Cl2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.7920 1.5139 4.7124 3.6509 2.3476 5.6736 1.0856 1.0856 2.1537 2.1537 4.8152 4.8152 3.9834 3.9834
Cl2 1.7920 2.7195 6.3222 5.0722 3.9554 7.1980 2.3587 2.3587 2.9083 2.9083 6.4837 6.4837 5.2093 5.2093
C3 1.5139 2.7195 3.6639 2.3531 1.4060 4.4876 2.1538 2.1538 1.0963 1.0963 3.9584 3.9584 2.6074 2.6074
C4 4.7124 6.3222 3.6639 1.5115 2.3769 1.0900 4.8248 4.8248 4.0140 4.0140 1.0890 1.0890 2.1603 2.1603
C5 3.6509 5.0722 2.3531 1.5115 1.4143 2.1506 3.9502 3.9502 2.6324 2.6324 2.1478 2.1478 1.0970 1.0970
O6 2.3476 3.9554 1.4060 2.3769 1.4143 3.3275 2.6171 2.6171 2.0676 2.0676 2.6358 2.6358 2.0595 2.0595
H7 5.6736 7.1980 4.4876 1.0900 2.1506 3.3275 5.8263 5.8263 4.7085 4.7085 1.7695 1.7695 2.4992 2.4992
H8 1.0856 2.3587 2.1538 4.8248 3.9502 2.6171 5.8263 1.7735 3.0602 2.4942 5.0030 4.6792 4.1695 4.5303
H9 1.0856 2.3587 2.1538 4.8248 3.9502 2.6171 5.8263 1.7735 2.4942 3.0602 4.6792 5.0030 4.5303 4.1695
H10 2.1537 2.9083 1.0963 4.0140 2.6324 2.0676 4.7085 3.0602 2.4942 1.7726 4.1962 4.5543 2.9875 2.4059
H11 2.1537 2.9083 1.0963 4.0140 2.6324 2.0676 4.7085 2.4942 3.0602 1.7726 4.5543 4.1962 2.4059 2.9875
H12 4.8152 6.4837 3.9584 1.0890 2.1478 2.6358 1.7695 5.0030 4.6792 4.1962 4.5543 1.7679 3.0634 2.5012
H13 4.8152 6.4837 3.9584 1.0890 2.1478 2.6358 1.7695 4.6792 5.0030 4.5543 4.1962 1.7679 2.5012 3.0634
H14 3.9834 5.2093 2.6074 2.1603 1.0970 2.0595 2.4992 4.1695 4.5303 2.9875 2.4059 3.0634 2.5012 1.7694
H15 3.9834 5.2093 2.6074 2.1603 1.0970 2.0595 2.4992 4.5303 4.1695 2.4059 2.9875 2.5012 3.0634 1.7694
Maximum atom distance is 7.1980Å 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 106.972 Cl2 C1 C3 110.413
C3 O6 C5 113.089 C4 C5 O6 108.615
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H10 110.171 C1 C3 H11 110.171
Cl2 C1 H8 107.560 Cl2 C1 H9 107.560
C3 C1 H8 110.827 C3 C1 H9 110.827
C4 C5 H14 110.820 C4 C5 H15 110.820
C5 C4 H7 110.473 C5 C4 H12 110.302
C5 C4 H13 110.302 O6 C3 H10 110.829
O6 C3 H11 110.829 O6 C5 H14 109.534
O6 C5 H15 109.534 H7 C4 H12 108.593
H7 C4 H13 108.593 H8 C1 H9 109.544
H10 C3 H11 107.884 H12 C4 H13 108.522
H14 C5 H15 107.503

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