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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

HF/3-21G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.8220 0.9540 1.5025   0.7476 1.0259 1.4939
H2 -1.1702 -1.7510 -0.1666   -1.0208 -1.8433 -0.1529
H3 -0.9755 -0.8789 1.3564   -0.8914 -0.9512 1.3655
C4 -1.0139 -0.7873 0.2844   -0.9432 -0.8679 0.2934
H5 0.1688 0.0249 -1.3200   0.1590 0.0330 -1.3210
Cl6 1.5907 -1.3525 -0.0360   1.6978 -1.2152 -0.0397
C7 0.2543 -0.1262 -0.2567   0.2626 -0.1057 -0.2577
C8 0.6169 1.1760 0.4618   0.5191 1.2254 0.4535
H9 2.7056 1.2841 -0.1356   2.5883 1.5047 -0.1562
H10 2.0157 2.8234 0.3533   1.7750 2.9833 0.3304
H11 1.6089 2.1412 -1.2120   1.4181 2.2624 -1.2298
C12 1.8162 1.8987 -0.1752   1.6504 2.0428 -0.1933
H13 -0.2528 1.8210 0.4228   -0.4016 1.7954 0.4169
Cl14 -2.4709 0.2122 -0.1220   -2.4806 0.0047 -0.1087
Atom - Atom Distances (Å)
  H1 H2 H3 C4 H5 Cl6 C7 C8 H9 H10 H11 C12 H13 Cl14
H1 3.7512 2.5714 2.8083 3.0424 2.8771 2.1410 1.0837 2.5180 2.4981 3.0654 2.1669 1.7529 3.7460
H2 3.7512 1.7658 1.0754 2.5054 2.7926 2.1627 3.4865 4.9229 5.5987 4.8954 4.7158 3.7348 2.3554
H3 2.5714 1.7658 1.0766 3.0478 2.9578 2.1636 2.7493 4.5228 4.8643 4.7325 4.2255 2.9468 2.3690
C4 2.8083 1.0754 1.0766 2.1524 2.6845 1.5292 2.5585 4.2782 4.7140 4.2065 3.9288 2.7207 1.8130
H5 3.0424 2.5054 3.0478 2.1524 2.3596 1.0773 2.1680 3.0698 3.7473 2.5620 2.7450 2.5379 2.9049
Cl6 2.8771 2.7926 2.9578 2.6845 2.3596 1.8271 2.7549 2.8644 4.2155 3.6863 3.2620 3.6986 4.3534
C7 2.1410 2.1627 2.1636 1.5292 1.0773 1.8271 1.5308 2.8307 3.4893 2.8086 2.5586 2.1238 2.7495
C8 1.0837 3.4865 2.7493 2.5585 2.1680 2.7549 1.5308 2.1752 2.1639 2.1719 1.5383 1.0835 3.2870
H9 2.5180 4.9229 4.5228 4.2782 3.0698 2.8644 2.8307 2.1752 1.7563 1.7595 1.0819 3.0582 5.2864
H10 2.4981 5.5987 4.8643 4.7140 3.7473 4.2155 3.4893 2.1639 1.7563 1.7553 1.0836 2.4811 5.2129
H11 3.0654 4.8954 4.7325 4.2065 2.5620 3.6863 2.8086 2.1719 1.7595 1.7553 1.0847 2.4982 4.6426
C12 2.1669 4.7158 4.2255 3.9288 2.7450 3.2620 2.5586 1.5383 1.0819 1.0836 1.0847 2.1550 4.6072
H13 1.7529 3.7348 2.9468 2.7207 2.5379 3.6986 2.1238 1.0835 3.0582 2.4811 2.4982 2.1550 2.7938
Cl14 3.7460 2.3554 2.3690 1.8130 2.9049 4.3534 2.7495 3.2870 5.2864 5.2129 4.6426 4.6072 2.7938
Maximum atom distance is 5.5987Å 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 105.885 C4 C7 C8 113.461
Cl6 C7 C8 109.935 C7 C4 Cl14 110.416
C7 C8 C12 112.952
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C8 C7 108.742 H1 C8 C12 110.266
H1 C8 H13 107.962 H2 C4 H3 110.276
H2 C4 C7 111.070 H2 C4 Cl14 106.456
H3 C4 C7 111.070 H3 C4 Cl14 107.386
C4 C7 H5 110.126 H5 C7 Cl6 105.749
H5 C7 C8 111.265 C7 C8 H13 107.422
C8 C12 H9 111.030 C8 C12 H10 110.033
C8 C12 H11 110.599 H9 C12 H10 108.391
H9 C12 H11 108.608 H10 C12 H11 108.097
C12 C8 H13 109.340

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