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Geometry for CH2CClCH2CH3 (1-Butene, 2-chloro-) 1A' CS

1910171554
InChI=1S/C4H7Cl/c1-3-4(2)5/h2-3H2,1H3 INChIKey=HSEFPJMMKNHABB-UHFFFAOYSA-N

PBEPBE/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.1314 -1.0941 0.0000   -2.3740 0.3221 0.0000
H2 2.4865 -2.1330 0.0000   -3.0548 1.1835 0.0000
H3 2.5446 -0.5984 0.8892   -2.5987 -0.2829 0.8892
H4 2.5446 -0.5984 -0.8892   -2.5987 -0.2829 -0.8892
C5 0.6040 -1.0629 0.0000   -0.9234 0.8012 0.0000
H6 0.2113 -1.6066 -0.8752   -0.7341 1.4446 -0.8752
H7 0.2113 -1.6066 0.8752   -0.7341 1.4446 0.8752
C8 0.6316 1.4843 0.0000   -0.1014 -1.6099 0.0000
H9 1.7205 1.5163 0.0000   -1.1176 -2.0025 0.0000
C10 0.0000 0.3102 0.0000   0.1033 -0.2925 0.0000
Cl11 -1.7654 0.2808 0.0000   1.7581 0.3230 0.0000
H12 0.0907 2.4280 0.0000   0.7228 -2.3197 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 C8 H9 C10 Cl11 H12
C1 1.0979 1.0987 1.0987 1.5276 2.1715 2.1715 2.9829 2.6425 2.5524 4.1322 4.0705
H2 1.0979 1.7746 1.7746 2.1654 2.4940 2.4940 4.0652 3.7288 3.4860 4.8892 5.1519
H3 1.0987 1.7746 1.7785 2.1845 3.0943 2.5419 2.9645 2.4375 2.8445 4.4877 3.9964
H4 1.0987 1.7746 1.7785 2.1845 2.5419 3.0943 2.9645 2.4375 2.8445 4.4877 3.9964
C5 1.5276 2.1654 2.1845 2.1845 1.1027 1.1027 2.5474 2.8104 1.5001 2.7239 3.5284
H6 2.1715 2.4940 3.0943 2.5419 1.1027 1.7505 3.2399 3.5772 2.1178 2.8697 4.1302
H7 2.1715 2.4940 2.5419 3.0943 1.1027 1.7505 3.2399 3.5772 2.1178 2.8697 4.1302
C8 2.9829 4.0652 2.9645 2.9645 2.5474 3.2399 3.2399 1.0894 1.3332 2.6822 1.0877
H9 2.6425 3.7288 2.4375 2.4375 2.8104 3.5772 3.5772 1.0894 2.1011 3.6983 1.8674
C10 2.5524 3.4860 2.8445 2.8445 1.5001 2.1178 2.1178 1.3332 2.1011 1.7656 2.1197
Cl11 4.1322 4.8892 4.4877 4.4877 2.7239 2.8697 2.8697 2.6822 3.6983 1.7656 2.8383
H12 4.0705 5.1519 3.9964 3.9964 3.5284 4.1302 4.1302 1.0877 1.8674 2.1197 2.8383
Maximum atom distance is 5.1519Å between atoms H2 and H12.
picture of 1-Butene, 2-chloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 C10 114.915 C5 C10 C8 127.977
C5 C10 Cl11 112.788 C8 C10 Cl11 119.234
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 110.246 C1 C5 H7 110.246
H2 C1 H3 107.773 H2 C1 H4 107.773
H2 C1 C5 110.043 H3 C1 H4 108.060
H3 C1 C5 111.519 H4 C1 C5 111.519
H6 C5 H7 105.068 H6 C5 C10 107.934
H7 C5 C10 107.934 H9 C8 C10 119.956
H9 C8 H12 118.140 C10 C8 H12 121.903

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