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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

B3PW91/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.1813 -0.9902 0.0000   -0.9362 -0.3697 0.0000
H2 0.7196 -1.3324 0.8877   -1.5114 -0.0937 0.8877
H3 0.7196 -1.3324 -0.8877   -1.5114 -0.0937 -0.8877
C4 0.0000 0.5173 0.0000   0.4390 0.2735 0.0000
H5 -0.5857 0.8108 0.8803   0.9979 -0.0684 0.8803
H6 -0.5857 0.8108 -0.8803   0.9979 -0.0684 -0.8803
C7 1.3449 1.2502 0.0000   0.3499 1.8026 0.0000
H8 1.9295 0.9433 -0.8787   -0.2197 2.1364 -0.8787
H9 1.9295 0.9433 0.8787   -0.2197 2.1364 0.8787
C10 1.1848 2.7689 0.0000   1.7237 2.4697 0.0000
H11 0.6342 3.1098 -0.8848   2.3041 2.1827 -0.8848
H12 0.6342 3.1098 0.8848   2.3041 2.1827 0.8848
H13 2.1588 3.2703 0.0000   1.6341 3.5615 0.0000
Cl14 -1.4012 -1.8594 0.0000   -0.8373 -2.1725 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 C4 H5 H6 C7 H8 H9 C10 H11 H12 H13 Cl14
C1 1.0932 1.0932 1.5183 2.1463 2.1463 2.5245 2.7507 2.7507 3.8907 4.2187 4.2187 4.6970 1.8055
H2 1.0932 1.7754 2.1742 2.5095 3.0697 2.8015 3.1245 2.5773 4.2220 4.7835 4.4430 4.9034 2.3587
H3 1.0932 1.7754 2.1742 3.0697 2.5095 2.8015 2.5773 3.1245 4.2220 4.4430 4.7835 4.9034 2.3587
C4 1.5183 2.1742 2.1742 1.0973 1.0973 1.5317 2.1625 2.1625 2.5443 2.8118 2.8118 3.4985 2.7590
H5 2.1463 2.5095 3.0697 1.0973 1.7606 2.1669 3.0721 2.5187 2.7828 3.1447 2.6026 3.7889 2.9275
H6 2.1463 3.0697 2.5095 1.0973 1.7606 2.1669 2.5187 3.0721 2.7828 2.6026 3.1447 3.7889 2.9275
C7 2.5245 2.8015 2.8015 1.5317 2.1669 2.1669 1.0991 1.0991 1.5272 2.1786 2.1786 2.1779 4.1486
H8 2.7507 3.1245 2.5773 2.1625 3.0721 2.5187 1.0991 1.7573 2.1586 2.5242 3.0792 2.4979 4.4408
H9 2.7507 2.5773 3.1245 2.1625 2.5187 3.0721 1.0991 1.7573 2.1586 3.0792 2.5242 2.4979 4.4408
C10 3.8907 4.2220 4.2220 2.5443 2.7828 2.7828 1.5272 2.1586 2.1586 1.0965 1.0965 1.0955 5.3018
H11 4.2187 4.7835 4.4430 2.8118 3.1447 2.6026 2.1786 2.5242 3.0792 1.0965 1.7696 1.7700 5.4423
H12 4.2187 4.4430 4.7835 2.8118 2.6026 3.1447 2.1786 3.0792 2.5242 1.0965 1.7696 1.7700 5.4423
H13 4.6970 4.9034 4.9034 3.4985 3.7889 3.7889 2.1779 2.4979 2.4979 1.0955 1.7700 1.7700 6.2440
Cl14 1.8055 2.3587 2.3587 2.7590 2.9275 2.9275 4.1486 4.4408 4.4408 5.3018 5.4423 5.4423 6.2440
Maximum atom distance is 6.2440Å 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 111.732 C4 C1 Cl14 111.926
C4 C7 C10 112.569
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H5 109.228 C1 C4 H6 109.228
H2 C1 H3 108.596 H2 C1 C4 111.692
H2 C1 Cl14 106.315 H3 C1 C4 111.692
H3 C1 Cl14 106.315 C4 C7 H8 109.476
C4 C7 H9 109.476 H5 C4 H6 106.679
H5 C4 C7 109.919 H6 C4 C7 109.919
C7 C10 H11 111.213 C7 C10 H12 111.213
C7 C10 H13 111.216 H8 C7 H9 106.157
H8 C7 C10 109.480 H9 C7 C10 109.480
H11 C10 H12 107.602 H11 C10 H13 107.709
H12 C10 H13 107.709

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