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Geometry for CH3CHClCH2CH3 (Butane, 2-chloro-) 1A C1

1910171554
InChI=1S/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3 INChIKey=BSPCSKHALVHRSR-UHFFFAOYSA-N

MP3=FULL/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.3437 1.4443 -0.0097   1.5587 1.2090 -0.0229
H2 -1.5097 1.4498 -1.0851   1.7223 1.1773 -1.0982
H3 -2.2839 1.2141 0.4841   2.4500 0.8351 0.4737
H4 -1.0226 2.4392 0.2984   1.4023 2.2455 0.2755
C5 -0.2723 0.4339 0.3584   0.3389 0.3878 0.3544
H6 -0.1339 0.4090 1.4371   0.1995 0.3959 1.4332
Cl7 -0.8552 -1.2257 -0.0697   0.6466 -1.3480 -0.0574
C8 1.0588 0.7086 -0.3235   -0.9312 0.8667 -0.3309
H9 1.3191 1.7449 -0.0959   -1.0210 1.9335 -0.1134
H10 0.9188 0.6444 -1.4033   -0.8045 0.7704 -1.4100
C11 2.1918 -0.2107 0.1178   -2.1970 0.1461 0.1186
H12 2.3443 -0.1469 1.1949   -2.3361 0.2440 1.1949
H13 1.9763 -1.2462 -0.1332   -2.1513 -0.9130 -0.1223
H14 3.1222 0.0724 -0.3706   -3.0702 0.5706 -0.3730
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 Cl7 C8 H9 H10 C11 H12 H13 H14
C1 1.0882 1.0867 1.0898 1.5180 2.1514 2.7150 2.5321 2.6810 2.7751 3.9057 4.1933 4.2751 4.6858
H2 1.0882 1.7656 1.7693 2.1557 3.0557 2.9356 2.7796 3.0112 2.5782 4.2314 4.7540 4.5085 4.8848
H3 1.0867 1.7656 1.7681 2.1613 2.4857 2.8811 3.4758 3.6877 3.7609 4.7112 4.8762 4.9582 5.5910
H4 1.0898 1.7693 1.7681 2.1419 2.4916 3.6871 2.7774 2.4740 3.1443 4.1697 4.3390 4.7710 4.8196
C5 1.5180 2.1557 2.1613 2.1419 1.0878 1.8103 1.5206 2.1113 2.1370 2.5583 2.8077 2.8497 3.4907
H6 2.1514 3.0557 2.4857 2.4916 1.0878 2.3374 2.1476 2.4992 3.0384 2.7447 2.5513 3.1079 3.7394
Cl7 2.7150 2.9356 2.8811 3.6871 1.8103 2.3374 2.7330 3.6814 2.9022 3.2171 3.6055 2.8323 4.1947
C8 2.5321 2.7796 3.4758 2.7774 1.5206 2.1476 2.7330 1.0925 1.0908 1.5243 2.1656 2.1678 2.1598
H9 2.6810 3.0112 3.6877 2.4740 2.1113 2.4992 3.6814 1.0925 1.7552 2.1521 2.5092 3.0627 2.4747
H10 2.7751 2.5782 3.7609 3.1443 2.1370 3.0384 2.9022 1.0908 1.7552 2.1600 3.0674 2.5111 2.4997
C11 3.9057 4.2314 4.7112 4.1697 2.5583 2.7447 3.2171 1.5243 2.1521 2.1600 1.0897 1.0871 1.0883
H12 4.1933 4.7540 4.8762 4.3390 2.8077 2.5513 3.6055 2.1656 2.5092 3.0674 1.0897 1.7629 1.7618
H13 4.2751 4.5085 4.9582 4.7710 2.8497 3.1079 2.8323 2.1678 3.0627 2.5111 1.0871 1.7629 1.7630
H14 4.6858 4.8848 5.5910 4.8196 3.4907 3.7394 4.1947 2.1598 2.4747 2.4997 1.0883 1.7618 1.7630
Maximum atom distance is 5.5910Å between atoms H3 and H14.
picture of Butane, 2-chloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 Cl7 109.002 C1 C5 C8 112.880
C5 C8 C11 114.321 Cl7 C5 C8 109.963
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 110.209 H2 C1 H3 108.555
H2 C1 H4 108.649 H2 C1 C5 110.526
H3 C1 H4 108.653 H3 C1 C5 111.064
H4 C1 C5 109.338 C5 C8 H9 106.647
C5 C8 H10 108.722 H6 C5 Cl7 104.747
H6 C5 C8 109.723 C8 C11 H12 110.787
C8 C11 H13 111.117 C8 C11 H14 110.406
H9 C8 H10 107.019 H9 C8 C11 109.553
H10 C8 C11 110.275 H12 C11 H13 108.166
H12 C11 H14 107.985 H13 C11 H14 108.273

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