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Geometry for C4H8Cl2 (Butane, 2,3-dichloro-, (r*,s*)-) 1Ag CI

1910171554
InChI=1S/C4H8Cl2/c1-3(5)4(2)6/h3-4H,1-2H3/t3-,4+ INChIKey=RMISVOPUIFJTEO-ZXZARUISSA-N

B3LYP/TZVP


Point group is Ci
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Cl1 -0.9969 1.1725 -1.5701   1.9545 -0.9970 0.1392
Cl2 0.9969 -1.1725 1.5701   -1.9545 0.9970 -0.1392
C3 -1.9019 -0.4362 0.4042   0.0680 -0.8690 -1.7919
C4 1.9019 0.4362 -0.4042   -0.0680 0.8690 1.7919
C5 -0.6662 0.3966 0.0269   0.5417 -0.1043 -0.5454
C6 0.6662 -0.3966 -0.0269   -0.5417 0.1043 0.5454
H7 -2.7937 0.1896 0.4145   0.8850 -0.9783 -2.5045
H8 2.7937 -0.1896 -0.4145   -0.8850 0.9783 2.5045
H9 1.7724 0.8798 -1.3876   0.7490 0.3380 2.2727
H10 -1.7724 -0.8798 1.3876   -0.7490 -0.3380 -2.2727
H11 -2.0509 -1.2352 -0.3238   -0.2784 -1.8647 -1.5108
H12 2.0509 1.2352 0.3238   0.2784 1.8647 1.5108
H13 0.5482 -1.2070 -0.7468   -0.9111 -0.8763 0.8468
H14 -0.5482 1.2070 0.7468   0.9111 0.8763 -0.8468
Atom - Atom Distances (Å)
  Cl1 Cl2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
Cl1 4.3971 2.7027 3.2100 1.8060 2.7585 2.8519 4.1904 2.7906 3.6825 2.9088 3.5889 2.9541 2.3602
Cl2 4.3971 3.2100 2.7027 2.7585 1.8060 4.1904 2.8519 3.6825 2.7906 3.5889 2.9088 2.3602 2.9541
C3 2.7027 3.2100 3.9854 1.5372 2.6043 1.0895 4.7728 4.2944 1.0866 1.0911 4.2924 2.8146 2.1564
C4 3.2100 2.7027 3.9854 2.6043 1.5372 4.7728 1.0895 1.0866 4.2944 4.2924 1.0911 2.1564 2.8146
C5 1.8060 2.7585 1.5372 2.6043 1.5516 2.1725 3.5369 2.8602 2.1689 2.1687 2.8590 2.1552 1.0903
C6 2.7585 1.8060 2.6043 1.5372 1.5516 3.5369 2.1725 2.1689 2.8602 2.8590 2.1687 1.0903 2.1552
H7 2.8519 4.1904 1.0895 4.7728 2.1725 3.5369 5.6613 4.9571 1.7702 1.7683 4.9571 3.8036 2.4875
H8 4.1904 2.8519 4.7728 1.0895 3.5369 2.1725 5.6613 1.7702 4.9571 4.9571 1.7683 2.4875 3.8036
H9 2.7906 3.6825 4.2944 1.0866 2.8602 2.1689 4.9571 1.7702 4.8335 4.4969 1.7700 2.5027 3.1698
H10 3.6825 2.7906 1.0866 4.2944 2.1689 2.8602 1.7702 4.9571 4.8335 1.7700 4.4969 3.1698 2.5027
H11 2.9088 3.5889 1.0911 4.2924 2.1687 2.8590 1.7683 4.9571 4.4969 1.7700 4.8320 2.6335 3.0608
H12 3.5889 2.9088 4.2924 1.0911 2.8590 2.1687 4.9571 1.7683 1.7700 4.4969 4.8320 3.0608 2.6335
H13 2.9541 2.3602 2.8146 2.1564 2.1552 1.0903 3.8036 2.4875 2.5027 3.1698 2.6335 3.0608 3.0431
H14 2.3602 2.9541 2.1564 2.8146 1.0903 2.1552 2.4875 3.8036 3.1698 2.5027 3.0608 2.6335 3.0431
Maximum atom distance is 5.6613Å between atoms H7 and H8.
picture of Butane, 2,3-dichloro-, (r*,s*)-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl1 C5 C3 107.612 Cl1 C5 C6 110.256
Cl2 C6 C4 107.612 Cl2 C6 C5 110.256
C3 C5 C6 114.950 C4 C6 C5 114.950
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl1 C5 H14 106.521 Cl2 C6 H13 106.521
C3 C5 H14 109.123 C4 C6 H13 109.123
C5 C3 H7 110.436 C5 C3 H10 110.333
C5 C3 H11 110.048 C5 C6 H13 108.057
C6 C4 H8 110.436 C6 C4 H9 110.333
C6 C4 H12 110.048 C6 C5 H14 108.057
H7 C3 H10 108.874 H7 C3 H11 108.366
H8 C4 H9 108.874 H8 C4 H12 108.366
H9 C4 H12 108.733 H10 C3 H11 108.733

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