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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

B3PW91/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.7967 0.9740 1.5104   -0.8670 0.9077 1.5130
H2 -1.1741 -1.7555 -0.1956   1.3155 -1.6517 -0.1988
H3 -0.9834 -0.8934 1.3645   1.0621 -0.8048 1.3607
C4 -1.0150 -0.7767 0.2725   1.0778 -0.6886 0.2683
H5 0.1765 0.0175 -1.3404   -0.1847 -0.0005 -1.3395
Cl6 1.5733 -1.3646 -0.0318   -1.4539 -1.4913 -0.0203
C7 0.2543 -0.1216 -0.2516   -0.2446 -0.1431 -0.2499
C8 0.6290 1.1801 0.4392   -0.7229 1.1245 0.4404
H9 2.7392 1.2670 -0.1021   -2.8360 1.0335 -0.0890
H10 2.0329 2.8326 0.3637   -2.2604 2.6538 0.3697
H11 1.6633 2.1312 -1.2271   -1.8422 1.9819 -1.2218
C12 1.8337 1.8887 -0.1655   -1.9859 1.7285 -0.1588
H13 -0.2588 1.8328 0.3790   0.1069 1.8489 0.3740
Cl14 -2.4676 0.2217 -0.1164   2.4398 0.4267 -0.1308
Atom - Atom Distances (Å)
  H1 H2 H3 C4 H5 Cl6 C7 C8 H9 H10 H11 C12 H13 Cl14
H1 3.7742 2.5841 2.8071 3.0703 2.9069 2.1446 1.1037 2.5415 2.5094 3.0958 2.1727 1.7696 3.7240
H2 3.7742 1.7926 1.0965 2.5057 2.7799 2.1709 3.5031 4.9455 5.6256 4.9215 4.7252 3.7475 2.3640
H3 2.5841 1.7926 1.0987 3.0809 2.9510 2.1770 2.7849 4.5471 4.8972 4.7822 4.2446 2.9880 2.3747
C4 2.8071 1.0965 1.0987 2.1569 2.6715 1.5214 2.5612 4.2908 4.7249 4.2282 3.9257 2.7190 1.8051
H5 3.0703 2.5057 3.0809 2.1569 2.3609 1.1005 2.1733 3.1084 3.7782 2.5867 2.7619 2.5380 2.9208
Cl6 2.9069 2.7799 2.9510 2.6715 2.3609 1.8256 2.7548 2.8792 4.2407 3.6956 3.2664 3.7079 4.3419
C7 2.1446 2.1709 2.1770 1.5214 1.1005 1.8256 1.5206 2.8506 3.5028 2.8306 2.5580 2.1168 2.7468
C8 1.1037 3.5031 2.7849 2.5612 2.1733 2.7548 1.5206 2.1803 2.1696 2.1796 1.5228 1.1035 3.2888
H9 2.5415 4.9455 4.5471 4.2908 3.1084 2.8792 2.8506 2.1803 1.7796 1.7805 1.1002 3.0887 5.3108
H10 2.5094 5.6256 4.8972 4.7249 3.7782 4.2407 3.5028 2.1696 1.7796 1.7774 1.1003 2.5003 5.2251
H11 3.0958 4.9215 4.7822 4.2282 2.5867 3.6956 2.8306 2.1796 1.7805 1.7774 1.1022 2.5225 4.6845
C12 2.1727 4.7252 4.2446 3.9257 2.7619 3.2664 2.5580 1.5228 1.1002 1.1003 1.1022 2.1629 4.6133
H13 1.7696 3.7475 2.9880 2.7190 2.5380 3.7079 2.1168 1.1035 3.0887 2.5003 2.5225 2.1629 2.7785
Cl14 3.7240 2.3640 2.3747 1.8051 2.9208 4.3419 2.7468 3.2888 5.3108 5.2251 4.6845 4.6133 2.7785
Maximum atom distance is 5.6256Å 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 105.552 C4 C7 C8 114.689
Cl6 C7 C8 110.496 C7 C4 Cl14 111.037
C7 C8 C12 114.386
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C8 C7 108.570 H1 C8 C12 110.612
H1 C8 H13 106.598 H2 C4 H3 109.493
H2 C4 C7 110.998 H2 C4 Cl14 106.554
H3 C4 C7 111.358 H3 C4 Cl14 107.215
C4 C7 H5 109.654 H5 C7 Cl6 104.849
H5 C7 C8 111.016 C7 C8 H13 106.459
C8 C12 H9 111.429 C8 C12 H10 110.569
C8 C12 H11 111.255 H9 C12 H10 107.938
H9 C12 H11 107.888 H10 C12 H11 107.604
C12 C8 H13 109.856

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