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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

PBEPBE/Def2TZVPP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.1823 1.5190 -0.1013   2.2373 1.4354 -0.1200
H2 -2.2188 1.5439 -1.1983   2.2773 1.4405 -1.2171
H3 -3.1962 1.3397 0.2760   3.2429 1.2251 0.2634
H4 -1.8460 2.5028 0.2586   1.9367 2.4369 0.2224
C5 -1.2210 0.4417 0.3784   1.2356 0.4026 0.3747
H6 -1.2224 0.3957 1.4764   1.2326 0.3750 1.4733
Cl7 -1.8486 -1.1917 -0.1361   1.8036 -1.2614 -0.1105
C8 0.2043 0.6481 -0.1349   -0.1799 0.6528 -0.1463
H9 0.5168 1.6657 0.1495   -0.4552 1.6859 0.1201
H10 0.2075 0.6035 -1.2337   -0.1820 0.5899 -1.2442
C11 1.2079 -0.3490 0.4262   -1.2210 -0.2969 0.4283
H12 1.2379 -0.3170 1.5225   -1.2525 -0.2454 1.5238
H13 0.9815 -1.3705 0.1054   -1.0318 -1.3314 0.1253
Cl14 2.8772 0.0198 -0.1443   -2.8742 0.1237 -0.1534
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 Cl7 C8 H9 H10 C11 H12 H13 Cl14
C1 1.0978 1.0966 1.1003 1.5215 2.1616 2.7314 2.5409 2.7148 2.7985 3.9066 4.2078 4.2898 5.2772
H2 1.0978 1.7806 1.7835 2.1671 3.0766 2.9579 2.7937 3.0521 2.6024 4.2384 4.7764 4.5206 5.4225
H3 1.0966 1.7806 1.7822 2.1722 2.4955 2.8972 3.4944 3.7294 3.7955 4.7191 4.8948 4.9827 6.2294
H4 1.1003 1.7835 1.7822 2.1571 2.5124 3.7156 2.7926 2.5091 3.1703 4.1817 4.3657 4.7980 5.3513
C5 1.5215 2.1671 2.1722 2.1571 1.0990 1.8239 1.5289 2.1379 2.1600 2.5548 2.8161 2.8653 4.1529
H6 2.1616 3.0766 2.4955 2.5124 1.0990 2.3478 2.1669 2.5295 3.0712 2.7503 2.5619 3.1396 4.4244
Cl7 2.7314 2.9579 2.8972 3.7156 1.8239 2.3478 2.7567 3.7205 2.9419 3.2201 3.6115 2.8461 4.8787
C8 2.5409 2.7937 3.4944 2.7926 1.5289 2.1669 2.7567 1.1019 1.0997 1.5218 2.1786 2.1763 2.7457
H9 2.7148 3.0521 3.7294 2.5091 2.1379 2.5295 3.7205 1.1019 1.7712 2.1478 2.5171 3.0719 2.8925
H10 2.7985 2.6024 3.7955 3.1703 2.1600 3.0712 2.9419 1.0997 1.7712 2.1594 3.0831 2.5078 2.9419
C11 3.9066 4.2384 4.7191 4.1817 2.5548 2.7503 3.2201 1.5218 2.1478 2.1594 1.0971 1.0944 1.8023
H12 4.2078 4.7764 4.8948 4.3657 2.8161 2.5619 3.6115 2.1786 2.5171 3.0831 1.0971 1.7843 2.3620
H13 4.2898 4.5206 4.9827 4.7980 2.8653 3.1396 2.8461 2.1763 3.0719 2.5078 1.0944 1.7843 2.3641
Cl14 5.2772 5.4225 6.2294 5.3513 4.1529 4.4244 4.8787 2.7457 2.8925 2.9419 1.8023 2.3620 2.3641
Maximum atom distance is 6.2294Å 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 109.131 C1 C5 C8 112.805
C5 C8 C11 113.736 Cl7 C5 C8 110.303
C8 C11 Cl14 111.101
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 110.110 H2 C1 H3 108.474
H2 C1 H4 108.463 H2 C1 C5 110.616
H3 C1 H4 108.440 H3 C1 C5 111.093
H4 C1 C5 109.683 C5 C8 H9 107.601
C5 C8 H10 109.427 H6 C5 Cl7 104.118
H6 C5 C8 110.017 C8 C11 H12 111.552
C8 C11 H13 111.535 H9 C8 H10 107.131
H9 C8 C11 108.838 H10 C8 C11 109.874
H12 C11 H13 109.014 H12 C11 Cl14 106.557
H13 C11 Cl14 106.844

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