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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/cc-pVDZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4229 0.6372 0.0000   0.5666 -0.5137 0.0000
C2 0.4229 -0.6372 0.0000   -0.5666 0.5137 0.0000
C3 0.4229 1.9109 0.0000   1.9527 0.1314 0.0000
C4 -0.4229 -1.9109 0.0000   -1.9527 -0.1314 0.0000
H5 -1.0865 0.6307 0.8842   0.4605 -1.1688 0.8842
H6 -1.0865 0.6307 -0.8842   0.4605 -1.1688 -0.8842
H7 1.0865 -0.6307 0.8842   -0.4605 1.1688 0.8842
H8 1.0865 -0.6307 -0.8842   -0.4605 1.1688 -0.8842
H9 -0.2050 2.8159 0.0000   2.7533 -0.6252 0.0000
H10 1.0728 1.9508 0.8899   2.0897 0.7679 0.8899
H11 1.0728 1.9508 -0.8899   2.0897 0.7679 -0.8899
H12 0.2050 -2.8159 0.0000   -2.7533 0.6252 0.0000
H13 -1.0728 -1.9508 0.8899   -2.0897 -0.7679 0.8899
H14 -1.0728 -1.9508 -0.8899   -2.0897 -0.7679 -0.8899
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5295 1.5289 2.5481 1.1055 1.1055 2.1605 2.1605 2.1896 2.1804 2.1804 3.5098 2.8128 2.8128
C2 1.5295 2.5481 1.5289 2.1605 2.1605 1.1055 1.1055 3.5098 2.8128 2.8128 2.1896 2.1804 2.1804
C3 1.5289 2.5481 3.9142 2.1676 2.1676 2.7716 2.7716 1.1015 1.1027 1.1027 4.7318 4.2357 4.2357
C4 2.5481 1.5289 3.9142 2.7716 2.7716 2.1676 2.1676 4.7318 4.2357 4.2357 1.1015 1.1027 1.1027
H5 1.1055 2.1605 2.1676 2.7716 1.7683 2.5126 3.0725 2.5167 2.5308 3.0907 3.7854 2.5815 3.1323
H6 1.1055 2.1605 2.1676 2.7716 1.7683 3.0725 2.5126 2.5167 3.0907 2.5308 3.7854 3.1323 2.5815
H7 2.1605 1.1055 2.7716 2.1676 2.5126 3.0725 1.7683 3.7854 2.5815 3.1323 2.5167 2.5308 3.0907
H8 2.1605 1.1055 2.7716 2.1676 3.0725 2.5126 1.7683 3.7854 3.1323 2.5815 2.5167 3.0907 2.5308
H9 2.1896 3.5098 1.1015 4.7318 2.5167 2.5167 3.7854 3.7854 1.7813 1.7813 5.6468 4.9261 4.9261
H10 2.1804 2.8128 1.1027 4.2357 2.5308 3.0907 2.5815 3.1323 1.7813 1.7797 4.9261 4.4526 4.7951
H11 2.1804 2.8128 1.1027 4.2357 3.0907 2.5308 3.1323 2.5815 1.7813 1.7797 4.9261 4.7951 4.4526
H12 3.5098 2.1896 4.7318 1.1015 3.7854 3.7854 2.5167 2.5167 5.6468 4.9261 4.9261 1.7813 1.7813
H13 2.8128 2.1804 4.2357 1.1027 2.5815 3.1323 2.5308 3.0907 4.9261 4.4526 4.7951 1.7813 1.7797
H14 2.8128 2.1804 4.2357 1.1027 3.1323 2.5815 3.0907 2.5308 4.9261 4.7951 4.4526 1.7813 1.7797
Maximum atom distance is 5.6468Å 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 112.847 C2 C1 C3 112.847
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.087 C1 C2 H8 109.087
C1 C3 H9 111.665 C1 C3 H11 110.868
C1 C3 H12 30.946 C2 C1 H5 109.087
C2 C1 H6 109.087 C2 C4 H10 17.287
C2 C4 H13 110.868 C2 C4 H14 110.868
C3 C1 H5 109.692 C3 C1 H6 109.692
C4 C2 H7 109.692 C4 C2 H8 109.692
H5 C1 H6 106.216 H7 C2 H8 106.216
H9 C3 H11 107.832 H9 C3 H12 142.611
H10 C4 H13 94.106 H10 C4 H14 114.248
H11 C3 H12 93.630 H13 C4 H14 107.609

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