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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-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4203 0.6311 0.0000   0.6870 -0.3209 0.0000
C2 0.4203 -0.6311 0.0000   -0.6870 0.3209 0.0000
C3 0.4203 1.8934 0.0000   1.8089 0.6997 0.0000
C4 -0.4203 -1.8934 0.0000   -1.8089 -0.6997 0.0000
H5 -1.0723 0.6232 0.8716   0.7770 -0.9666 0.8716
H6 -1.0723 0.6232 -0.8716   0.7770 -0.9666 -0.8716
H7 1.0723 -0.6232 0.8716   -0.7770 0.9666 0.8716
H8 1.0723 -0.6232 -0.8716   -0.7770 0.9666 -0.8716
H9 -0.1959 2.7867 0.0000   2.7846 0.2244 0.0000
H10 1.0607 1.9286 0.8770   1.7477 1.3381 0.8770
H11 1.0607 1.9286 -0.8770   1.7477 1.3381 -0.8770
H12 0.1959 -2.7867 0.0000   -2.7846 -0.2244 0.0000
H13 -1.0607 -1.9286 0.8770   -1.7477 -1.3381 0.8770
H14 -1.0607 -1.9286 -0.8770   -1.7477 -1.3381 -0.8770
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5165 1.5167 2.5245 1.0885 1.0885 2.1356 2.1356 2.1673 2.1555 2.1555 3.4729 2.7805 2.7805
C2 1.5165 2.5245 1.5167 2.1356 2.1356 1.0885 1.0885 3.4729 2.7805 2.7805 2.1673 2.1555 2.1555
C3 1.5167 2.5245 3.8790 2.1450 2.1450 2.7419 2.7419 1.0853 1.0865 1.0865 4.6855 4.1917 4.1917
C4 2.5245 1.5167 3.8790 2.7419 2.7419 2.1450 2.1450 4.6855 4.1917 4.1917 1.0853 1.0865 1.0865
H5 1.0885 2.1356 2.1450 2.7419 1.7432 2.4804 3.0317 2.4917 2.5007 3.0515 3.7410 2.5518 3.0935
H6 1.0885 2.1356 2.1450 2.7419 1.7432 3.0317 2.4804 2.4917 3.0515 2.5007 3.7410 3.0935 2.5518
H7 2.1356 1.0885 2.7419 2.1450 2.4804 3.0317 1.7432 3.7410 2.5518 3.0935 2.4917 2.5007 3.0515
H8 2.1356 1.0885 2.7419 2.1450 3.0317 2.4804 1.7432 3.7410 3.0935 2.5518 2.4917 3.0515 2.5007
H9 2.1673 3.4729 1.0853 4.6855 2.4917 2.4917 3.7410 3.7410 1.7563 1.7563 5.5872 4.8736 4.8736
H10 2.1555 2.7805 1.0865 4.1917 2.5007 3.0515 2.5518 3.0935 1.7563 1.7540 4.8736 4.4022 4.7387
H11 2.1555 2.7805 1.0865 4.1917 3.0515 2.5007 3.0935 2.5518 1.7563 1.7540 4.8736 4.7387 4.4022
H12 3.4729 2.1673 4.6855 1.0853 3.7410 3.7410 2.4917 2.4917 5.5872 4.8736 4.8736 1.7563 1.7563
H13 2.7805 2.1555 4.1917 1.0865 2.5518 3.0935 2.5007 3.0515 4.8736 4.4022 4.7387 1.7563 1.7540
H14 2.7805 2.1555 4.1917 1.0865 3.0935 2.5518 3.0515 2.5007 4.8736 4.7387 4.4022 1.7563 1.7540
Maximum atom distance is 5.5872Å 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 112.670 C2 C1 C3 112.670
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.026 C1 C2 H8 109.026
C1 C3 H9 111.737 C1 C3 H11 110.713
C1 C3 H12 30.918 C2 C1 H5 109.026
C2 C1 H6 109.026 C2 C4 H10 17.301
C2 C4 H13 110.713 C2 C4 H14 110.713
C3 C1 H5 109.757 C3 C1 H6 109.757
C4 C2 H7 109.757 C4 C2 H8 109.757
H5 C1 H6 106.407 H7 C2 H8 106.407
H9 C3 H11 107.937 H9 C3 H12 142.654
H10 C4 H13 93.953 H10 C4 H14 113.998
H11 C3 H12 93.476 H13 C4 H14 107.649

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