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Geometry for C4H8Cl2 (Butane, 1,2-dichloro-) 1A C1

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

MP2/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.7669 0.9640 1.4982   -0.8367 0.9008 1.5002
H2 -1.1712 -1.7537 -0.2078   1.3129 -1.6499 -0.2102
H3 -0.9671 -0.9020 1.3477   1.0467 -0.8138 1.3443
C4 -1.0107 -0.7854 0.2642   1.0744 -0.6971 0.2603
H5 0.1720 0.0171 -1.3435   -0.1803 -0.0014 -1.3425
Cl6 1.5650 -1.3435 -0.0275   -1.4470 -1.4700 -0.0151
C7 0.2476 -0.1244 -0.2626   -0.2378 -0.1455 -0.2609
C8 0.6089 1.1720 0.4338   -0.7026 1.1181 0.4344
H9 2.7203 1.2417 -0.0691   -2.8152 1.0091 -0.0565
H10 2.0150 2.8088 0.3567   -2.2414 2.6311 0.3614
H11 1.6714 2.0862 -1.2207   -1.8471 1.9352 -1.2162
C12 1.8280 1.8644 -0.1608   -1.9787 1.7042 -0.1549
H13 -0.2655 1.8279 0.3574   0.1134 1.8447 0.3514
Cl14 -2.4464 0.2229 -0.1117   2.4185 0.4268 -0.1264
Atom - Atom Distances (Å)
  H1 H2 H3 C4 H5 Cl6 C7 C8 H9 H10 H11 C12 H13 Cl14
H1 3.7487 2.5517 2.7826 3.0538 2.8791 2.1341 1.0959 2.5198 2.5028 3.0773 2.1654 1.7645 3.6697
H2 3.7487 1.7851 1.0891 2.4959 2.7726 2.1611 3.4843 4.9128 5.5935 4.8837 4.6998 3.7373 2.3542
H3 2.5517 1.7851 1.0906 3.0634 2.9150 2.1617 2.7605 4.4944 4.8627 4.7421 4.2120 2.9875 2.3630
C4 2.7826 1.0891 1.0906 2.1511 2.6515 1.5158 2.5462 4.2591 4.6991 4.2005 3.9064 2.7190 1.7943
H5 3.0538 2.4959 3.0634 2.1511 2.3502 1.0927 2.1642 3.1012 3.7525 2.5582 2.7484 2.5226 2.9010
Cl6 2.8791 2.7726 2.9150 2.6515 2.3502 1.8103 2.7303 2.8320 4.1943 3.6329 3.2215 3.6819 4.3072
C7 2.1341 2.1611 2.1617 1.5158 1.0927 1.8103 1.5153 2.8316 3.4801 2.7985 2.5423 2.1116 2.7205
C8 1.0959 3.4843 2.7605 2.5462 2.1642 2.7303 1.5153 2.1716 2.1592 2.1684 1.5228 1.0957 3.2456
H9 2.5198 4.9128 4.4944 4.2591 3.1012 2.8320 2.8316 2.1716 1.7705 1.7719 1.0920 3.0726 5.2664
H10 2.5028 5.5935 4.8627 4.6991 3.7525 4.1943 3.4801 2.1592 1.7705 1.7688 1.0930 2.4826 5.1779
H11 3.0773 4.8837 4.7421 4.2005 2.5582 3.6329 2.7985 2.1684 1.7719 1.7688 1.0941 2.5118 4.6538
C12 2.1654 4.6998 4.2120 3.9064 2.7484 3.2215 2.5423 1.5228 1.0920 1.0930 1.0941 2.1570 4.5790
H13 1.7645 3.7373 2.9875 2.7190 2.5226 3.6819 2.1116 1.0957 3.0726 2.4826 2.5118 2.1570 2.7481
Cl14 3.6697 2.3542 2.3630 1.7943 2.9010 4.3072 2.7205 3.2456 5.2664 5.1779 4.6538 4.5790 2.7481
Maximum atom distance is 5.5935Å between atoms H2 and H10.
picture of Butane, 1,2-dichloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C4 C7 Cl6 105.383 C4 C7 C8 114.287
Cl6 C7 C8 110.057 C7 C4 Cl14 110.267
C7 C8 C12 113.606
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C8 C7 108.562 H1 C8 C12 110.497
H1 C8 H13 107.234 H2 C4 H3 109.959
H2 C4 C7 111.067 H2 C4 Cl14 106.911
H3 C4 C7 111.020 H3 C4 Cl14 107.471
C4 C7 H5 110.045 H5 C7 Cl6 105.427
H5 C7 C8 111.121 C7 C8 H13 106.842
C8 C12 H9 111.227 C8 C12 H10 110.182
C8 C12 H11 110.844 H9 C12 H10 108.248
H9 C12 H11 108.290 H10 C12 H11 107.942
C12 C8 H13 109.846

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