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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

BLYP/STO-3G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2822 1.5389 -0.1253   2.3378 1.4513 -0.1441
H2 -2.2990 1.5530 -1.2331   2.3577 1.4462 -1.2520
H3 -3.3015 1.3179 0.2490   3.3474 1.1991 0.2368
H4 -1.9741 2.5403 0.2427   2.0661 2.4694 0.2063
C5 -1.2671 0.4637 0.3976   1.2825 0.4232 0.3936
H6 -1.2786 0.4296 1.5138   1.2900 0.4073 1.5102
Cl7 -1.8471 -1.2508 -0.1411   1.7999 -1.3204 -0.1148
C8 0.2016 0.7143 -0.1252   -0.1748 0.7190 -0.1376
H9 0.5041 1.7400 0.1848   -0.4398 1.7602 0.1544
H10 0.2138 0.6693 -1.2355   -0.1860 0.6560 -1.2470
C11 1.2165 -0.3294 0.4586   -1.2290 -0.2765 0.4605
H12 1.2581 -0.2828 1.5705   -1.2714 -0.2098 1.5712
H13 0.9563 -1.3625 0.1355   -1.0063 -1.3238 0.1553
Cl14 2.9476 0.0196 -0.1567   -2.9444 0.1259 -0.1657
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 Cl7 C8 H9 H10 C11 H12 H13 Cl14
C1 1.1081 1.1082 1.1104 1.5683 2.2191 2.8235 2.6171 2.8106 2.8668 4.0090 4.3275 4.3558 5.4460
H2 1.1081 1.8047 1.8051 2.2159 3.1383 3.0427 2.8608 3.1468 2.6636 4.3318 4.8870 4.5792 5.5710
H3 1.1082 1.8047 1.8045 2.2114 2.5458 2.9775 3.5744 3.8295 3.8706 4.8136 5.0099 5.0325 6.3954
H4 1.1104 1.8051 1.8045 2.1991 2.5602 3.8126 2.8642 2.6049 3.2361 4.2967 4.4922 4.8816 5.5440
C5 1.5683 2.2159 2.2114 2.1991 1.1167 1.8885 1.5790 2.1934 2.2141 2.6079 2.8827 2.8891 4.2741
H6 2.2191 3.1383 2.5458 2.5602 1.1167 2.4260 2.2267 2.5809 3.1373 2.8133 2.6354 3.1789 4.5627
Cl7 2.8235 3.0427 2.9775 3.8126 1.8885 2.4260 2.8389 3.8183 3.0219 3.2550 3.6755 2.8192 4.9602
C8 2.6171 2.8608 3.5744 2.8642 1.5790 2.2267 2.8389 1.1134 1.1112 1.5685 2.2328 2.2249 2.8326
H9 2.8106 3.1468 3.8295 2.6049 2.1934 2.5809 3.8183 1.1134 1.8021 2.2056 2.5652 3.1356 3.0078
H10 2.8668 2.6636 3.8706 3.2361 2.2141 3.1373 3.0219 1.1112 1.8021 2.2075 3.1417 2.5610 3.0099
C11 4.0090 4.3318 4.8136 4.2967 2.6079 2.8133 3.2550 1.5685 2.2056 2.2075 1.1136 1.1133 1.8700
H12 4.3275 4.8870 5.0099 4.4922 2.8827 2.6354 3.6755 2.2328 2.5652 3.1417 1.1136 1.8210 2.4349
H13 4.3558 4.5792 5.0325 4.8816 2.8891 3.1789 2.8192 2.2249 3.1356 2.5610 1.1133 1.8210 2.4415
Cl14 5.4460 5.5710 6.3954 5.5440 4.2741 4.5627 4.9602 2.8326 3.0078 3.0099 1.8700 2.4349 2.4415
Maximum atom distance is 6.3954Å 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 109.181 C1 C5 C8 112.511
C5 C8 C11 111.905 Cl7 C5 C8 109.590
C8 C11 Cl14 110.627
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 110.339 H2 C1 H3 109.042
H2 C1 H4 108.908 H2 C1 C5 110.602
H3 C1 H4 108.852 H3 C1 C5 110.243
H4 C1 C5 109.160 C5 C8 H9 107.857
C5 C8 H10 109.544 H6 C5 Cl7 104.724
H6 C5 C8 110.199 C8 C11 H12 111.590
C8 C11 H13 110.985 H9 C8 H10 108.209
H9 C8 C11 109.487 H10 C8 C11 109.751
H12 C11 H13 109.719 H12 C11 Cl14 106.628
H13 C11 Cl14 107.104

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