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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

B3LYP/TZVP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.7305 1.0216 1.4768   -0.8023 0.9632 1.4788
H2 -1.2088 -1.7319 -0.2439   1.3424 -1.6300 -0.2471
H3 -0.9732 -0.9363 1.3168   1.0520 -0.8522 1.3133
C4 -1.0379 -0.7732 0.2430   1.0978 -0.6869 0.2389
H5 0.1766 0.0011 -1.3470   -0.1832 -0.0162 -1.3460
Cl6 1.5509 -1.3804 -0.0168   -1.4353 -1.5003 -0.0057
C7 0.2710 -0.1468 -0.2720   -0.2597 -0.1687 -0.2703
C8 0.6257 1.1946 0.4034   -0.7173 1.1416 0.4045
H9 2.7718 1.2550 0.0036   -2.8634 1.0288 0.0162
H10 2.0606 2.8289 0.3587   -2.2788 2.6554 0.3644
H11 1.7844 2.0759 -1.2141   -1.9514 1.9233 -1.2084
C12 1.8924 1.8760 -0.1464   -2.0375 1.7179 -0.1398
H13 -0.2152 1.8686 0.2515   0.0660 1.8805 0.2467
Cl14 -2.4705 0.2459 -0.0991   2.4423 0.4429 -0.1129
Atom - Atom Distances (Å)
  H1 H2 H3 C4 H5 Cl6 C7 C8 H9 H10 H11 C12 H13 Cl14
H1 3.7820 2.6003 2.8055 3.0532 2.9451 2.1529 1.0923 2.5281 2.5071 3.0762 2.1714 1.7645 3.6513
H2 3.7820 1.7675 1.0887 2.4777 2.7912 2.1686 3.5140 4.9827 5.6437 4.9396 4.7585 3.7678 2.3504
H3 2.6003 1.7675 1.0881 3.0490 2.8891 2.1670 2.8163 4.5334 4.9293 4.8045 4.2734 3.0947 2.3758
C4 2.8055 1.0887 1.0881 2.1453 2.6717 1.5397 2.5817 4.3225 4.7527 4.2668 3.9695 2.7670 1.7911
H5 3.0532 2.4777 3.0490 2.1453 2.3594 1.0891 2.1656 3.1830 3.8019 2.6282 2.8108 2.4892 2.9367
Cl6 2.9451 2.7912 2.8891 2.6717 2.3594 1.7959 2.7683 2.9046 4.2566 3.6653 3.2769 3.7077 4.3386
C7 2.1529 2.1686 2.1670 1.5397 1.0891 1.7959 1.5432 2.8801 3.5292 2.8493 2.5955 2.1383 2.7749
C8 1.0923 3.5140 2.8163 2.5817 2.1656 2.7683 1.5432 2.1838 2.1752 2.1761 1.5399 1.0883 3.2771
H9 2.5281 4.9827 4.5334 4.3225 3.1830 2.9046 2.8801 2.1838 1.7632 1.7696 1.0869 3.0594 5.3395
H10 2.5071 5.6437 4.9293 4.7527 3.8019 4.2566 3.5292 2.1752 1.7632 1.7654 1.0915 2.4723 5.2356
H11 3.0762 4.9396 4.8045 4.2668 2.6282 3.6653 2.8493 2.1761 1.7696 1.7654 1.0915 2.4878 4.7641
C12 2.1714 4.7585 4.2734 3.9695 2.8108 3.2769 2.5955 1.5399 1.0869 1.0915 1.0915 2.1449 4.6578
H13 1.7645 3.7678 3.0947 2.7670 2.4892 3.7077 2.1383 1.0883 3.0594 2.4723 2.4878 2.1449 2.8005
Cl14 3.6513 2.3504 2.3758 1.7911 2.9367 4.3386 2.7749 3.2771 5.3395 5.2356 4.7641 4.6578 2.8005
Maximum atom distance is 5.6437Å 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 106.193 C4 C7 C8 113.740
Cl6 C7 C8 111.781 C7 C4 Cl14 112.619
C7 C8 C12 114.673
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C8 C7 108.330 H1 C8 C12 110.000
H1 C8 H13 108.025 H2 C4 H3 108.582
H2 C4 C7 110.002 H2 C4 Cl14 106.861
H3 C4 C7 109.913 H3 C4 Cl14 108.743
C4 C7 H5 108.164 H5 C7 Cl6 107.176
H5 C7 C8 109.502 C7 C8 H13 107.437
C8 C12 H9 111.309 C8 C12 H10 110.350
C8 C12 H11 110.419 H9 C12 H10 108.074
H9 C12 H11 108.648 H10 C12 H11 107.939
C12 C8 H13 108.161

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