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Geometry for CH3CH2CH2CH3 (Butane) 1Ag Anti

1910171554
InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3 INChIKey=IJDNQMDRQITEOD-UHFFFAOYSA-N

MP2=FULL/6-31G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4263 0.6451 0.0000   0.5743 -0.5177 0.0000
C2 0.4263 -0.6451 0.0000   -0.5743 0.5177 0.0000
C3 0.4263 1.9336 0.0000   1.9755 0.1334 0.0000
C4 -0.4263 -1.9336 0.0000   -1.9755 -0.1334 0.0000
H5 -1.0862 0.6382 0.8835   0.4692 -1.1692 0.8835
H6 -1.0862 0.6382 -0.8835   0.4692 -1.1692 -0.8835
H7 1.0862 -0.6382 0.8835   -0.4692 1.1692 0.8835
H8 1.0862 -0.6382 -0.8835   -0.4692 1.1692 -0.8835
H9 -0.2070 2.8318 0.0000   2.7693 -0.6267 0.0000
H10 1.0722 1.9725 0.8893   2.1102 0.7663 0.8893
H11 1.0722 1.9725 -0.8893   2.1102 0.7663 -0.8893
H12 0.2070 -2.8318 0.0000   -2.7693 0.6267 0.0000
H13 -1.0722 -1.9725 0.8893   -2.1102 -0.7663 0.8893
H14 -1.0722 -1.9725 -0.8893   -2.1102 -0.7663 -0.8893
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5465 1.5451 2.5787 1.1028 1.1028 2.1715 2.1715 2.1977 2.1906 2.1906 3.5341 2.8390 2.8390
C2 1.5465 2.5787 1.5451 2.1715 2.1715 1.1028 1.1028 3.5341 2.8390 2.8390 2.1977 2.1906 2.1906
C3 1.5451 2.5787 3.9601 2.1786 2.1786 2.7983 2.7983 1.0990 1.0998 1.0998 4.7704 4.2772 4.2772
C4 2.5787 1.5451 3.9601 2.7983 2.7983 2.1786 2.1786 4.7704 4.2772 4.2772 1.0990 1.0998 1.0998
H5 1.1028 2.1715 2.1786 2.7983 1.7671 2.5197 3.0776 2.5229 2.5376 3.0955 3.8071 2.6108 3.1558
H6 1.1028 2.1715 2.1786 2.7983 1.7671 3.0776 2.5197 2.5229 3.0955 2.5376 3.8071 3.1558 2.6108
H7 2.1715 1.1028 2.7983 2.1786 2.5197 3.0776 1.7671 3.8071 2.6108 3.1558 2.5229 2.5376 3.0955
H8 2.1715 1.1028 2.7983 2.1786 3.0776 2.5197 1.7671 3.8071 3.1558 2.6108 2.5229 3.0955 2.5376
H9 2.1977 3.5341 1.0990 4.7704 2.5229 2.5229 3.8071 3.8071 1.7792 1.7792 5.6786 4.9619 4.9619
H10 2.1906 2.8390 1.0998 4.2772 2.5376 3.0955 2.6108 3.1558 1.7792 1.7787 4.9619 4.4901 4.8296
H11 2.1906 2.8390 1.0998 4.2772 3.0955 2.5376 3.1558 2.6108 1.7792 1.7787 4.9619 4.8296 4.4901
H12 3.5341 2.1977 4.7704 1.0990 3.8071 3.8071 2.5229 2.5229 5.6786 4.9619 4.9619 1.7792 1.7792
H13 2.8390 2.1906 4.2772 1.0998 2.6108 3.1558 2.5376 3.0955 4.9619 4.4901 4.8296 1.7792 1.7787
H14 2.8390 2.1906 4.2772 1.0998 3.1558 2.6108 3.0955 2.5376 4.9619 4.8296 4.4901 1.7792 1.7787
Maximum atom distance is 5.6786Å between atoms H9 and H12.
picture of Butane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 113.043 C2 C1 C3 113.043
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 108.951 C1 C2 H8 108.951
C1 C3 H9 111.316 C1 C3 H11 110.706
C1 C3 H12 30.859 C2 C1 H5 108.951
C2 C1 H6 108.951 C2 C4 H10 17.266
C2 C4 H13 110.706 C2 C4 H14 110.706
C3 C1 H5 109.597 C3 C1 H6 109.597
C4 C2 H7 109.597 C4 C2 H8 109.597
H5 C1 H6 106.486 H7 C2 H8 106.486
H9 C3 H11 108.032 H9 C3 H12 142.175
H10 C4 H13 94.008 H10 C4 H14 113.965
H11 C3 H12 93.573 H13 C4 H14 107.923

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