return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C4H8Cl2 (Butane, 1,3-dichloro-) 1A C1

1910171554
InChI=1S/C4H8Cl2/c1-4(6)2-3-5/h4H,2-3H2,1H3 INChIKey=QBGVARBIQGHVKR-UHFFFAOYSA-N

PBEPBEultrafine/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.1890 1.5234 -0.1062   2.2440 1.4396 -0.1249
H2 -2.2208 1.5495 -1.2080   2.2793 1.4464 -1.2268
H3 -3.2081 1.3407 0.2684   3.2548 1.2256 0.2556
H4 -1.8558 2.5123 0.2568   1.9468 2.4460 0.2209
C5 -1.2241 0.4498 0.3837   1.2390 0.4105 0.3798
H6 -1.2295 0.4030 1.4863   1.2402 0.3817 1.4830
Cl7 -1.8498 -1.1999 -0.1367   1.8044 -1.2695 -0.1118
C8 0.2042 0.6565 -0.1301   -0.1795 0.6614 -0.1415
H9 0.5159 1.6758 0.1667   -0.4540 1.6962 0.1378
H10 0.2091 0.6239 -1.2338   -0.1831 0.6108 -1.2445
C11 1.2044 -0.3527 0.4246   -1.2176 -0.3010 0.4269
H12 1.2338 -0.3329 1.5259   -1.2487 -0.2619 1.5276
H13 0.9740 -1.3751 0.0925   -1.0243 -1.3365 0.1123
Cl14 2.8855 0.0200 -0.1448   -2.8825 0.1241 -0.1534
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 Cl7 C8 H9 H10 C11 H12 H13 Cl14
C1 1.1025 1.1011 1.1048 1.5244 2.1707 2.7445 2.5455 2.7228 2.7984 3.9137 4.2219 4.2948 5.2927
H2 1.1025 1.7883 1.7905 2.1763 3.0913 2.9740 2.7999 3.0651 2.6003 4.2445 4.7907 4.5223 5.4355
H3 1.1011 1.7883 1.7892 2.1779 2.5055 2.9093 3.5029 3.7404 3.8010 4.7289 4.9104 4.9896 6.2488
H4 1.1048 1.7905 1.7892 2.1608 2.5205 3.7330 2.7995 2.5165 3.1704 4.1954 4.3876 4.8111 5.3715
C5 1.5244 2.1763 2.1779 2.1608 1.1036 1.8395 1.5319 2.1396 2.1681 2.5580 2.8210 2.8717 4.1657
H6 2.1707 3.0913 2.5055 2.5205 1.1036 2.3639 2.1754 2.5313 3.0850 2.7608 2.5711 3.1559 4.4430
Cl7 2.7445 2.9740 2.9093 3.7330 1.8395 2.3639 2.7686 3.7360 2.9612 3.2188 3.6089 2.8384 4.8899
C8 2.5455 2.7999 3.5029 2.7995 1.5319 2.1754 2.7686 1.1064 1.1042 1.5254 2.1866 2.1840 2.7559
H9 2.7228 3.0651 3.7404 2.5165 2.1396 2.5313 3.7360 1.1064 1.7782 2.1577 2.5293 3.0861 2.9076
H10 2.7984 2.6003 3.8010 3.1704 2.1681 3.0850 2.9612 1.1042 1.7782 2.1668 3.0954 2.5181 2.9520
C11 3.9137 4.2445 4.7289 4.1954 2.5580 2.7608 3.2188 1.5254 2.1577 2.1668 1.1018 1.0994 1.8137
H12 4.2219 4.7907 4.9104 4.3876 2.8210 2.5711 3.6089 2.1866 2.5293 3.0954 1.1018 1.7912 2.3757
H13 4.2948 4.5223 4.9896 4.8111 2.8717 3.1559 2.8384 2.1840 3.0861 2.5181 1.0994 1.7912 2.3784
Cl14 5.2927 5.4355 6.2488 5.3715 4.1657 4.4430 4.8899 2.7559 2.9076 2.9520 1.8137 2.3757 2.3784
Maximum atom distance is 6.2488Å between atoms H3 and Cl14.
picture of Butane, 1,3-dichloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 Cl7 108.989 C1 C5 C8 112.785
C5 C8 C11 113.581 Cl7 C5 C8 110.075
C8 C11 Cl14 110.955
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 110.358 H2 C1 H3 108.495
H2 C1 H4 108.416 H2 C1 C5 110.862
H3 C1 H4 108.411 H3 C1 C5 111.076
H4 C1 C5 109.505 C5 C8 H9 107.276
C5 C8 H10 109.598 H6 C5 Cl7 104.063
H6 C5 C8 110.207 C8 C11 H12 111.658
C8 C11 H13 111.594 H9 C8 H10 107.105
H9 C8 C11 109.102 H10 C8 C11 109.944
H12 C11 H13 108.922 H12 C11 Cl14 106.582
H13 C11 Cl14 106.889

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