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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/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3123 -1.2674 0.0000   -0.3043 1.7988 0.0000
Cl2 1.2744 -3.1633 0.0000   -1.8901 2.8387 0.0000
C3 -0.1358 -0.7385 0.0000   -0.6861 0.3052 0.0000
C4 -1.0207 2.9544 0.0000   1.8610 -2.5113 0.0000
C5 -1.3168 1.4382 0.0000   0.4428 -1.8990 0.0000
O6 0.0000 0.7387 0.0000   0.6095 -0.4174 0.0000
H7 -1.9663 3.5236 0.0000   1.7965 -3.6131 0.0000
H8 1.8487 -0.9674 0.9065   0.2462 2.0719 0.9065
H9 1.8487 -0.9674 -0.9065   0.2462 2.0719 -0.9065
H10 -0.6801 -1.0721 -0.9031   -1.2688 0.0446 -0.9031
H11 -0.6801 -1.0721 0.9031   -1.2688 0.0446 0.9031
H12 -0.4410 3.2261 -0.8953   2.4127 -2.1865 -0.8953
H13 -0.4410 3.2261 0.8953   2.4127 -2.1865 0.8953
H14 -1.8830 1.1339 0.9020   -0.1283 -2.1943 0.9020
H15 -1.8830 1.1339 -0.9020   -0.1283 -2.1943 -0.9020
Atom - Atom Distances (Å)
  C1 Cl2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.8964 1.5417 4.8235 3.7726 2.3972 5.8054 1.0952 1.0952 2.1962 2.1962 4.9058 4.9058 4.0975 4.0975
Cl2 1.8964 2.8051 6.5341 5.2809 4.1049 7.4309 2.4441 2.4441 3.0015 3.0015 6.6760 6.6760 5.4082 5.4082
C3 1.5417 2.8051 3.7974 2.4764 1.4835 4.6386 2.1937 2.1937 1.1059 1.1059 4.0759 4.0759 2.7152 2.7152
C4 4.8235 6.5341 3.7974 1.5448 2.4394 1.1037 4.9432 4.9432 4.1405 4.1405 1.1007 1.1007 2.2071 2.2071
C5 3.7726 5.2809 2.4764 1.5448 1.4910 2.1842 4.0778 4.0778 2.7427 2.7427 2.1829 2.1829 1.1076 1.1076
O6 2.3972 4.1049 1.4835 2.4394 1.4910 3.4091 2.6740 2.6740 2.1348 2.1348 2.6801 2.6801 2.1250 2.1250
H7 5.8054 7.4309 4.6386 1.1037 2.1842 3.4091 5.9619 5.9619 4.8570 4.8570 1.7935 1.7935 2.5556 2.5556
H8 1.0952 2.4441 2.1937 4.9432 4.0778 2.6740 5.9619 1.8130 3.1113 2.5309 5.1063 4.7778 4.2826 4.6488
H9 1.0952 2.4441 2.1937 4.9432 4.0778 2.6740 5.9619 1.8130 2.5309 3.1113 4.7778 5.1063 4.6488 4.2826
H10 2.1962 3.0015 1.1059 4.1405 2.7427 2.1348 4.8570 3.1113 2.5309 1.8061 4.3048 4.6654 3.0938 2.5126
H11 2.1962 3.0015 1.1059 4.1405 2.7427 2.1348 4.8570 2.5309 3.1113 1.8061 4.6654 4.3048 2.5126 3.0938
H12 4.9058 6.6760 4.0759 1.1007 2.1829 2.6801 1.7935 5.1063 4.7778 4.3048 4.6654 1.7906 3.1124 2.5410
H13 4.9058 6.6760 4.0759 1.1007 2.1829 2.6801 1.7935 4.7778 5.1063 4.6654 4.3048 1.7906 2.5410 3.1124
H14 4.0975 5.4082 2.7152 2.2071 1.1076 2.1250 2.5556 4.2826 4.6488 3.0938 2.5126 3.1124 2.5410 1.8040
H15 4.0975 5.4082 2.7152 2.2071 1.1076 2.1250 2.5556 4.6488 4.2826 2.5126 3.0938 2.5410 3.1124 1.8040
Maximum atom distance is 7.4309Å 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 104.808 Cl2 C1 C3 108.916
C3 O6 C5 112.724 C4 C5 O6 106.929
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H10 111.027 C1 C3 H11 111.027
Cl2 C1 H8 106.478 Cl2 C1 H9 106.478
C3 C1 H8 111.473 C3 C1 H9 111.473
C4 C5 H14 111.569 C4 C5 H15 111.569
C5 C4 H7 109.999 C5 C4 H12 110.072
C5 C4 H13 110.072 O6 C3 H10 110.207
O6 C3 H11 110.207 O6 C5 H14 108.820
O6 C5 H15 108.820 H7 C4 H12 108.902
H7 C4 H13 108.902 H8 C1 H9 111.732
H10 C3 H11 109.491 H12 C4 H13 108.861
H14 C5 H15 109.046

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