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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/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.1807 -0.9881 0.0000   -0.9370 -0.3619 0.0000
H2 0.7123 -1.3257 0.8858   -1.5026 -0.0850 0.8858
H3 0.7123 -1.3257 -0.8858   -1.5026 -0.0850 -0.8858
C4 0.0000 0.5130 0.0000   0.4375 0.2679 0.0000
H5 -0.5778 0.8052 0.8780   0.9884 -0.0721 0.8780
H6 -0.5778 0.8052 -0.8780   0.9884 -0.0721 -0.8780
C7 1.3461 1.2274 0.0000   0.3437 1.7890 0.0000
H8 1.9206 0.9194 -0.8760   -0.2190 2.1180 -0.8760
H9 1.9206 0.9194 0.8760   -0.2190 2.1180 0.8760
C10 1.1847 2.7419 0.0000   1.7195 2.4424 0.0000
H11 0.6349 3.0727 -0.8803   2.2888 2.1462 -0.8803
H12 0.6349 3.0727 0.8803   2.2888 2.1462 0.8803
H13 2.1519 3.2416 0.0000   1.6404 3.5281 0.0000
Cl14 -1.4001 -1.8324 0.0000   -0.8314 -2.1510 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 C4 H5 H6 C7 H8 H9 C10 H11 H12 H13 Cl14
C1 1.0868 1.0868 1.5120 2.1359 2.1359 2.5033 2.7264 2.7264 3.8628 4.1799 4.1799 4.6664 1.7921
H2 1.0868 1.7716 2.1617 2.4910 3.0522 2.7758 3.0991 2.5496 4.1897 4.7405 4.3992 4.8701 2.3459
H3 1.0868 1.7716 2.1617 3.0522 2.4910 2.7758 2.5496 3.0991 4.1897 4.3992 4.7405 4.8701 2.3459
C4 1.5120 2.1617 2.1617 1.0909 1.0909 1.5239 2.1497 2.1497 2.5242 2.7803 2.7803 3.4750 2.7315
H5 2.1359 2.4910 3.0522 1.0909 1.7560 2.1565 3.0547 2.5009 2.7619 3.1151 2.5714 3.7627 2.8990
H6 2.1359 3.0522 2.4910 1.0909 1.7560 2.1565 2.5009 3.0547 2.7619 2.5714 3.1151 3.7627 2.8990
C7 2.5033 2.7758 2.7758 1.5239 2.1565 2.1565 1.0919 1.0919 1.5231 2.1647 2.1647 2.1694 4.1114
H8 2.7264 3.0991 2.5496 2.1497 3.0547 2.5009 1.0919 1.7521 2.1519 2.5080 3.0618 2.4927 4.4007
H9 2.7264 2.5496 3.0991 2.1497 2.5009 3.0547 1.0919 1.7521 2.1519 3.0618 2.5080 2.4927 4.4007
C10 3.8628 4.1897 4.1897 2.5242 2.7619 2.7619 1.5231 2.1519 2.1519 1.0894 1.0894 1.0886 5.2541
H11 4.1799 4.7405 4.3992 2.7803 3.1151 2.5714 2.1647 2.5080 3.0618 1.0894 1.7607 1.7621 5.3830
H12 4.1799 4.3992 4.7405 2.7803 2.5714 3.1151 2.1647 3.0618 2.5080 1.0894 1.7607 1.7621 5.3830
H13 4.6664 4.8701 4.8701 3.4750 3.7627 3.7627 2.1694 2.4927 2.4927 1.0886 1.7621 1.7621 6.1937
Cl14 1.7921 2.3459 2.3459 2.7315 2.8990 2.8990 4.1114 4.4007 4.4007 5.2541 5.3830 5.3830 6.1937
Maximum atom distance is 6.1937Å 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 111.091 C4 C1 Cl14 111.241
C4 C7 C10 111.874
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 109.182 H2 C1 C4 111.524
H2 C1 Cl14 106.563 H3 C1 C4 111.524
H3 C1 Cl14 106.563 C4 C7 H8 109.418
C4 C7 H9 109.418 H5 C4 H6 107.188
H5 C4 C7 110.014 H6 C4 C7 110.014
C7 C10 H11 110.820 C7 C10 H12 110.820
C7 C10 H13 111.239 H8 C7 H9 106.696
H8 C7 C10 109.648 H9 C7 C10 109.648
H11 C10 H12 107.822 H11 C10 H13 108.003
H12 C10 H13 108.003

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