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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

HF/6-311+G(3df,2p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.1606 1.5195 -0.0947   2.2152 1.4373 -0.1137
H2 -2.2028 1.5503 -1.1758   2.2611 1.4482 -1.1951
H3 -3.1588 1.3493 0.2831   3.2056 1.2369 0.2698
H4 -1.8163 2.4833 0.2645   1.9058 2.4189 0.2282
C5 -1.2106 0.4346 0.3785   1.2249 0.3962 0.3748
H6 -1.2089 0.3893 1.4573   1.2190 0.3692 1.4542
Cl7 -1.8528 -1.1778 -0.1362   1.8085 -1.2472 -0.1109
C8 0.2065 0.6327 -0.1435   -0.1827 0.6373 -0.1547
H9 0.5151 1.6354 0.1318   -0.4549 1.6552 0.1028
H10 0.2074 0.5800 -1.2248   -0.1831 0.5665 -1.2350
C11 1.2062 -0.3600 0.4220   -1.2196 -0.3083 0.4243
H12 1.2363 -0.3245 1.4995   -1.2510 -0.2535 1.5010
H13 0.9999 -1.3668 0.1056   -1.0497 -1.3272 0.1256
Cl14 2.8633 0.0215 -0.1412   -2.8602 0.1243 -0.1500
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 Cl7 C8 H9 H10 C11 H12 H13 Cl14
C1 1.0824 1.0809 1.0846 1.5177 2.1429 2.7151 2.5282 2.6878 2.7870 3.8904 4.1810 4.2848 5.2427
H2 1.0824 1.7558 1.7591 2.1553 3.0445 2.9403 2.7771 3.0173 2.5987 4.2218 4.7434 4.5176 5.3920
H3 1.0809 1.7558 1.7575 2.1543 2.4703 2.8753 3.4671 3.6882 3.7679 4.6898 4.8578 4.9702 6.1813
H4 1.0846 1.7591 1.7575 2.1393 2.4852 3.6831 2.7718 2.4843 3.1521 4.1527 4.3275 4.7728 5.3032
C5 1.5177 2.1553 2.1543 2.1393 1.0797 1.8103 1.5231 2.1168 2.1454 2.5445 2.7965 2.8646 4.1276
H6 2.1429 3.0445 2.4703 2.4852 1.0797 2.3258 2.1506 2.5064 3.0391 2.7325 2.5477 3.1289 4.3902
Cl7 2.7151 2.9403 2.8753 3.6831 1.8103 2.3258 2.7420 3.6868 2.9188 3.2152 3.5981 2.8691 4.8662
C8 2.5282 2.7771 3.4671 2.7718 1.5231 2.1506 2.7420 1.0847 1.0826 1.5181 2.1625 2.1655 2.7262
H9 2.6878 3.0173 3.6882 2.4843 2.1168 2.5064 3.6868 1.0847 1.7461 2.1316 2.4964 3.0412 2.8624
H10 2.7870 2.5987 3.7679 3.1521 2.1454 3.0391 2.9188 1.0826 1.7461 2.1431 3.0494 2.4876 2.9223
C11 3.8904 4.2218 4.6898 4.1527 2.5445 2.7325 3.2152 1.5181 2.1316 2.1431 1.0785 1.0753 1.7913
H12 4.1810 4.7434 4.8578 4.3275 2.7965 2.5477 3.5981 2.1625 2.4964 3.0494 1.0785 1.7565 2.3363
H13 4.2848 4.5176 4.9702 4.7728 2.8646 3.1289 2.8691 2.1655 3.0412 2.4876 1.0753 1.7565 2.3368
Cl14 5.2427 5.3920 6.1813 5.3032 4.1276 4.3902 4.8662 2.7262 2.8624 2.9223 1.7913 2.3363 2.3368
Maximum atom distance is 6.1813Å 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 109.027 C1 C5 C8 112.491
C5 C8 C11 113.579 Cl7 C5 C8 110.391
C8 C11 Cl14 110.662
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 110.030 H2 C1 H3 108.514
H2 C1 H4 108.541 H2 C1 C5 110.865
H3 C1 H4 108.505 H3 C1 C5 110.884
H4 C1 C5 109.466 C5 C8 H9 107.337
C5 C8 H10 109.683 H6 C5 Cl7 104.314
H6 C5 C8 110.269 C8 C11 H12 111.653
C8 C11 H13 112.107 H9 C8 H10 107.347
H9 C8 C11 108.822 H10 C8 C11 109.854
H12 C11 H13 109.274 H12 C11 Cl14 106.333
H13 C11 Cl14 106.525

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