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Geometry for CH2ClCH2CH2CH3 (Butane, 1-chloro-) 1A' CS

1910171554
InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3 INChIKey=VFWCMGCRMGJXDK-UHFFFAOYSA-N

B3LYP/6-311+G(3df,2p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.1867 -0.9888 0.0000   -0.9525 -0.3247 0.0000
H2 0.7180 -1.3311 0.8850   -1.5121 -0.0309 0.8850
H3 0.7180 -1.3311 -0.8850   -1.5121 -0.0309 -0.8850
C4 0.0000 0.5172 0.0000   0.4501 0.2548 0.0000
H5 -0.5839 0.8073 0.8767   0.9902 -0.1104 0.8767
H6 -0.5839 0.8073 -0.8767   0.9902 -0.1104 -0.8767
C7 1.3421 1.2568 0.0000   0.4325 1.7871 0.0000
H8 1.9249 0.9538 -0.8751   -0.1183 2.1450 -0.8751
H9 1.9249 0.9538 0.8751   -0.1183 2.1450 0.8751
C10 1.1764 2.7763 0.0000   1.8365 2.3915 0.0000
H11 0.6269 3.1133 -0.8810   2.4005 2.0793 -0.8810
H12 0.6269 3.1133 0.8810   2.4005 2.0793 0.8810
H13 2.1439 3.2796 0.0000   1.7979 3.4814 0.0000
Cl14 -1.3969 -1.8667 0.0000   -0.9363 -2.1352 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 C4 H5 H6 C7 H8 H9 C10 H11 H12 H13 Cl14
C1 1.0875 1.0875 1.5175 2.1420 2.1420 2.5254 2.7497 2.7497 3.8931 4.2187 4.2187 4.6958 1.8106
H2 1.0875 1.7700 2.1714 2.5036 3.0613 2.8053 3.1265 2.5841 4.2267 4.7833 4.4454 4.9067 2.3543
H3 1.0875 1.7700 2.1714 3.0613 2.5036 2.8053 2.5841 3.1265 4.2267 4.4454 4.7833 4.9067 2.3543
C4 1.5175 2.1714 2.1714 1.0926 1.0926 1.5324 2.1590 2.1590 2.5471 2.8123 2.8123 3.4968 2.7630
H5 2.1420 2.5036 3.0613 1.0926 1.7534 2.1634 3.0633 2.5130 2.7829 3.1422 2.6046 3.7844 2.9291
H6 2.1420 3.0613 2.5036 1.0926 1.7534 2.1634 2.5130 3.0633 2.7829 2.6046 3.1422 3.7844 2.9291
C7 2.5254 2.8053 2.8053 1.5324 2.1634 2.1634 1.0941 1.0941 1.5286 2.1759 2.1759 2.1760 4.1543
H8 2.7497 3.1265 2.5841 2.1590 3.0633 2.5130 1.0941 1.7501 2.1558 2.5196 3.0711 2.4946 4.4447
H9 2.7497 2.5841 3.1265 2.1590 2.5130 3.0633 1.0941 1.7501 2.1558 3.0711 2.5196 2.4946 4.4447
C10 3.8931 4.2267 4.2267 2.5471 2.7829 2.7829 1.5286 2.1558 2.1558 1.0916 1.0916 1.0906 5.3085
H11 4.2187 4.7833 4.4454 2.8123 3.1422 2.6046 2.1759 2.5196 3.0711 1.0916 1.7619 1.7621 5.4472
H12 4.2187 4.4454 4.7833 2.8123 2.6046 3.1422 2.1759 3.0711 2.5196 1.0916 1.7619 1.7621 5.4472
H13 4.6958 4.9067 4.9067 3.4968 3.7844 3.7844 2.1760 2.4946 2.4946 1.0906 1.7621 1.7621 6.2468
Cl14 1.8106 2.3543 2.3543 2.7630 2.9291 2.9291 4.1543 4.4447 4.4447 5.3085 5.4472 5.4472 6.2468
Maximum atom distance is 6.2468Å between atoms H13 and Cl14.
picture of Butane, 1-chloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 C7 111.791 C4 C1 Cl14 111.938
C4 C7 C10 112.633
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H5 109.223 C1 C4 H6 109.223
H2 C1 H3 108.929 H2 C1 C4 111.869
H2 C1 Cl14 105.944 H3 C1 C4 111.869
H3 C1 Cl14 105.944 C4 C7 H8 109.440
C4 C7 H9 109.440 H5 C4 H6 106.725
H5 C4 C7 109.871 H6 C4 C7 109.871
C7 C10 H11 111.190 C7 C10 H12 111.190
C7 C10 H13 111.260 H8 C7 H9 106.218
H8 C7 C10 109.452 H9 C7 C10 109.452
H11 C10 H12 107.612 H11 C10 H13 107.705
H12 C10 H13 107.705

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