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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

MP2/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.1727 -0.9914 0.0000   -0.9477 -0.3384 0.0000
H2 0.7147 -1.3226 0.8834   -1.5031 -0.0301 0.8834
H3 0.7147 -1.3226 -0.8834   -1.5031 -0.0301 -0.8834
C4 0.0000 0.5146 0.0000   0.4477 0.2537 0.0000
H5 -0.5793 0.8099 0.8770   0.9903 -0.1048 0.8770
H6 -0.5793 0.8099 -0.8770   0.9903 -0.1048 -0.8770
C7 1.3453 1.2356 0.0000   0.4118 1.7795 0.0000
H8 1.9222 0.9267 -0.8755   -0.1413 2.1292 -0.8755
H9 1.9222 0.9267 0.8755   -0.1413 2.1292 0.8755
C10 1.1890 2.7519 0.0000   1.8082 2.3910 0.0000
H11 0.6401 3.0844 -0.8809   2.3680 2.0774 -0.8809
H12 0.6401 3.0844 0.8809   2.3680 2.0774 0.8809
H13 2.1578 3.2495 0.0000   1.7635 3.4793 0.0000
Cl14 -1.3997 -1.8418 0.0000   -0.9125 -2.1258 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 C4 H5 H6 C7 H8 H9 C10 H11 H12 H13 Cl14
C1 1.0881 1.0881 1.5158 2.1400 2.1400 2.5167 2.7397 2.7397 3.8788 4.1960 4.1960 4.6825 1.7877
H2 1.0881 1.7669 2.1603 2.4945 3.0532 2.7789 3.1002 2.5529 4.1961 4.7477 4.4077 4.8752 2.3497
H3 1.0881 1.7669 2.1603 3.0532 2.4945 2.7789 2.5529 3.1002 4.1961 4.4077 4.7477 4.8752 2.3497
C4 1.5158 2.1603 2.1603 1.0918 1.0918 1.5263 2.1520 2.1520 2.5336 2.7910 2.7910 3.4836 2.7408
H5 2.1400 2.4945 3.0532 1.0918 1.7541 2.1574 3.0566 2.5043 2.7690 3.1226 2.5808 3.7700 2.9110
H6 2.1400 3.0532 2.4945 1.0918 1.7541 2.1574 2.5043 3.0566 2.7690 2.5808 3.1226 3.7700 2.9110
C7 2.5167 2.7789 2.7789 1.5263 2.1574 2.1574 1.0930 1.0930 1.5244 2.1660 2.1660 2.1717 4.1237
H8 2.7397 3.1002 2.5529 2.1520 3.0566 2.5043 1.0930 1.7509 2.1531 2.5099 3.0634 2.4935 4.4120
H9 2.7397 2.5529 3.1002 2.1520 2.5043 3.0566 1.0930 1.7509 2.1531 3.0634 2.5099 2.4935 4.4120
C10 3.8788 4.1961 4.1961 2.5336 2.7690 2.7690 1.5244 2.1531 2.1531 1.0899 1.0899 1.0891 5.2729
H11 4.1960 4.7477 4.4077 2.7910 3.1226 2.5808 2.1660 2.5099 3.0634 1.0899 1.7619 1.7626 5.4041
H12 4.1960 4.4077 4.7477 2.7910 2.5808 3.1226 2.1660 3.0634 2.5099 1.0899 1.7619 1.7626 5.4041
H13 4.6825 4.8752 4.8752 3.4836 3.7700 3.7700 2.1717 2.4935 2.4935 1.0891 1.7626 1.7626 6.2111
Cl14 1.7877 2.3497 2.3497 2.7408 2.9110 2.9110 4.1237 4.4120 4.4120 5.2729 5.4041 5.4041 6.2111
Maximum atom distance is 6.2111Å 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 111.644 C4 C1 Cl14 111.863
C4 C7 C10 112.302
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H5 109.221 C1 C4 H6 109.221
H2 C1 H3 108.566 H2 C1 C4 111.053
H2 C1 Cl14 107.056 H3 C1 C4 111.053
H3 C1 Cl14 107.056 C4 C7 H8 109.374
C4 C7 H9 109.374 H5 C4 H6 106.889
H5 C4 C7 109.872 H6 C4 C7 109.872
C7 C10 H11 110.799 C7 C10 H12 110.799
C7 C10 H13 111.298 H8 C7 H9 106.444
H8 C7 C10 109.588 H9 C7 C10 109.588
H11 C10 H12 107.861 H11 C10 H13 107.974
H12 C10 H13 107.974

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