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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

MP4/3-21G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4344 0.6450 0.0000   0.5715 -0.5274 0.0000
C2 0.4344 -0.6450 0.0000   -0.5715 0.5274 0.0000
C3 0.4344 1.9362 0.0000   1.9797 0.1350 0.0000
C4 -0.4344 -1.9362 0.0000   -1.9797 -0.1350 0.0000
H5 -1.0874 0.6371 0.8880   0.4644 -1.1716 0.8880
H6 -1.0874 0.6371 -0.8880   0.4644 -1.1716 -0.8880
H7 1.0874 -0.6371 0.8880   -0.4644 1.1716 0.8880
H8 1.0874 -0.6371 -0.8880   -0.4644 1.1716 -0.8880
H9 -0.1960 2.8374 0.0000   2.7746 -0.6250 0.0000
H10 1.0784 1.9613 0.8918   2.1024 0.7677 0.8918
H11 1.0784 1.9613 -0.8918   2.1024 0.7677 -0.8918
H12 0.1960 -2.8374 0.0000   -2.7746 0.6250 0.0000
H13 -1.0784 -1.9613 0.8918   -2.1024 -0.7677 0.8918
H14 -1.0784 -1.9613 -0.8918   -2.1024 -0.7677 -0.8918
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5553 1.5562 2.5812 1.1023 1.1023 2.1790 2.1790 2.2053 2.1946 2.1946 3.5390 2.8289 2.8289
C2 1.5553 2.5812 1.5562 2.1790 2.1790 1.1023 1.1023 3.5390 2.8289 2.8289 2.2053 2.1946 2.1946
C3 1.5562 2.5812 3.9686 2.1890 2.1890 2.7994 2.7994 1.0998 1.1003 1.1003 4.7795 4.2748 4.2748
C4 2.5812 1.5562 3.9686 2.7994 2.7994 2.1890 2.1890 4.7795 4.2748 4.2748 1.0998 1.1003 1.1003
H5 1.1023 2.1790 2.1890 2.7994 1.7760 2.5205 3.0834 2.5346 2.5385 3.1003 3.8089 2.5984 3.1495
H6 1.1023 2.1790 2.1890 2.7994 1.7760 3.0834 2.5205 2.5346 3.1003 2.5385 3.8089 3.1495 2.5984
H7 2.1790 1.1023 2.7994 2.1890 2.5205 3.0834 1.7760 3.8089 2.5984 3.1495 2.5346 2.5385 3.1003
H8 2.1790 1.1023 2.7994 2.1890 3.0834 2.5205 1.7760 3.8089 3.1495 2.5984 2.5346 3.1003 2.5385
H9 2.2053 3.5390 1.0998 4.7795 2.5346 2.5346 3.8089 3.8089 1.7852 1.7852 5.6882 4.9599 4.9599
H10 2.1946 2.8289 1.1003 4.2748 2.5385 3.1003 2.5984 3.1495 1.7852 1.7836 4.9599 4.4764 4.8186
H11 2.1946 2.8289 1.1003 4.2748 3.1003 2.5385 3.1495 2.5984 1.7852 1.7836 4.9599 4.8186 4.4764
H12 3.5390 2.2053 4.7795 1.0998 3.8089 3.8089 2.5346 2.5346 5.6882 4.9599 4.9599 1.7852 1.7852
H13 2.8289 2.1946 4.2748 1.1003 2.5984 3.1495 2.5385 3.1003 4.9599 4.4764 4.8186 1.7852 1.7836
H14 2.8289 2.1946 4.2748 1.1003 3.1495 2.5984 3.1003 2.5385 4.9599 4.8186 4.4764 1.7852 1.7836
Maximum atom distance is 5.6882Å 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 112.106 C2 C1 C3 112.106
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 108.963 C1 C2 H8 108.963
C1 C3 H9 111.092 C1 C3 H11 110.222
C1 C3 H12 31.076 C2 C1 H5 108.963
C2 C1 H6 108.963 C2 C4 H10 17.448
C2 C4 H13 110.222 C2 C4 H14 110.222
C3 C1 H5 109.673 C3 C1 H6 109.673
C4 C2 H7 109.673 C4 C2 H8 109.673
H5 C1 H6 107.339 H7 C2 H8 107.339
H9 C3 H11 108.469 H9 C3 H12 142.168
H10 C4 H13 93.372 H10 C4 H14 113.391
H11 C3 H12 92.979 H13 C4 H14 108.290

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