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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

PBE1PBE/STO-3G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4304 0.6435 0.0000   0.7006 -0.3295 0.0000
C2 0.4304 -0.6435 0.0000   -0.7006 0.3295 0.0000
C3 0.4304 1.9247 0.0000   1.8389 0.7129 0.0000
C4 -0.4304 -1.9247 0.0000   -1.8389 -0.7129 0.0000
H5 -1.0844 0.6414 0.8855   0.7961 -0.9765 0.8855
H6 -1.0844 0.6414 -0.8855   0.7961 -0.9765 -0.8855
H7 1.0844 -0.6414 0.8855   -0.7961 0.9765 0.8855
H8 1.0844 -0.6414 -0.8855   -0.7961 0.9765 -0.8855
H9 -0.2051 2.8196 0.0000   2.8186 0.2181 0.0000
H10 1.0735 1.9594 0.8887   1.7772 1.3540 0.8887
H11 1.0735 1.9594 -0.8887   1.7772 1.3540 -0.8887
H12 0.2051 -2.8196 0.0000   -2.8186 -0.2181 0.0000
H13 -1.0735 -1.9594 0.8887   -1.7772 -1.3540 0.8887
H14 -1.0735 -1.9594 -0.8887   -1.7772 -1.3540 -0.8887
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5484 1.5434 2.5682 1.1009 1.1009 2.1748 2.1748 2.1877 2.1870 2.1870 3.5210 2.8247 2.8247
C2 1.5484 2.5682 1.5434 2.1748 2.1748 1.1009 1.1009 3.5210 2.8247 2.8247 2.1877 2.1870 2.1870
C3 1.5434 2.5682 3.9444 2.1738 2.1738 2.7922 2.7922 1.0976 1.0976 1.0976 4.7496 4.2589 4.2589
C4 2.5682 1.5434 3.9444 2.7922 2.7922 2.1738 2.1738 4.7496 4.2589 4.2589 1.0976 1.0976 1.0976
H5 1.1009 2.1748 2.1738 2.7922 1.7710 2.5198 3.0799 2.5104 2.5287 3.0890 3.7981 2.6008 3.1484
H6 1.1009 2.1748 2.1738 2.7922 1.7710 3.0799 2.5198 2.5104 3.0890 2.5287 3.7981 3.1484 2.6008
H7 2.1748 1.1009 2.7922 2.1738 2.5198 3.0799 1.7710 3.7981 2.6008 3.1484 2.5104 2.5287 3.0890
H8 2.1748 1.1009 2.7922 2.1738 3.0799 2.5198 1.7710 3.7981 3.1484 2.6008 2.5104 3.0890 2.5287
H9 2.1877 3.5210 1.0976 4.7496 2.5104 2.5104 3.7981 3.7981 1.7789 1.7789 5.6541 4.9379 4.9379
H10 2.1870 2.8247 1.0976 4.2589 2.5287 3.0890 2.6008 3.1484 1.7789 1.7775 4.9379 4.4685 4.8091
H11 2.1870 2.8247 1.0976 4.2589 3.0890 2.5287 3.1484 2.6008 1.7789 1.7775 4.9379 4.8091 4.4685
H12 3.5210 2.1877 4.7496 1.0976 3.7981 3.7981 2.5104 2.5104 5.6541 4.9379 4.9379 1.7789 1.7789
H13 2.8247 2.1870 4.2589 1.0976 2.6008 3.1484 2.5287 3.0890 4.9379 4.4685 4.8091 1.7789 1.7775
H14 2.8247 2.1870 4.2589 1.0976 3.1484 2.6008 3.0890 2.5287 4.9379 4.8091 4.4685 1.7789 1.7775
Maximum atom distance is 5.6541Å 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 112.331 C2 C1 C3 112.331
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.186 C1 C2 H8 109.186
C1 C3 H9 110.727 C1 C3 H11 110.676
C1 C3 H12 31.177 C2 C1 H5 109.186
C2 C1 H6 109.186 C2 C4 H10 17.457
C2 C4 H13 110.676 C2 C4 H14 110.676
C3 C1 H5 109.450 C3 C1 H6 109.450
C4 C2 H7 109.450 C4 C2 H8 109.450
H5 C1 H6 107.097 H7 C2 H8 107.097
H9 C3 H11 108.265 H9 C3 H12 141.904
H10 C4 H13 93.833 H10 C4 H14 113.878
H11 C3 H12 93.408 H13 C4 H14 108.136

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