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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/SDD


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4330 0.6491 0.0000   0.7068 -0.3304 0.0000
C2 0.4330 -0.6491 0.0000   -0.7068 0.3304 0.0000
C3 0.4330 1.9473 0.0000   1.8599 0.7211 0.0000
C4 -0.4330 -1.9473 0.0000   -1.8599 -0.7211 0.0000
H5 -1.0924 0.6425 0.8916   0.7996 -0.9833 0.8916
H6 -1.0924 0.6425 -0.8916   0.7996 -0.9833 -0.8916
H7 1.0924 -0.6425 0.8916   -0.7996 0.9833 0.8916
H8 1.0924 -0.6425 -0.8916   -0.7996 0.9833 -0.8916
H9 -0.2020 2.8522 0.0000   2.8501 0.2296 0.0000
H10 1.0820 1.9824 0.8950   1.7970 1.3680 0.8950
H11 1.0820 1.9824 -0.8950   1.7970 1.3680 -0.8950
H12 0.2020 -2.8522 0.0000   -2.8501 -0.2296 0.0000
H13 -1.0820 -1.9824 0.8950   -1.7970 -1.3680 0.8950
H14 -1.0820 -1.9824 -0.8950   -1.7970 -1.3680 -0.8950
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5605 1.5605 2.5963 1.1090 1.1090 2.1886 2.1886 2.2152 2.2077 2.2077 3.5584 2.8543 2.8543
C2 1.5605 2.5963 1.5605 2.1886 2.1886 1.1090 1.1090 3.5584 2.8543 2.8543 2.2152 2.2077 2.2077
C3 1.5605 2.5963 3.9896 2.1964 2.1964 2.8172 2.8172 1.1055 1.1061 1.1061 4.8050 4.3056 4.3056
C4 2.5963 1.5605 3.9896 2.8172 2.8172 2.1964 2.1964 4.8050 4.3056 4.3056 1.1055 1.1061 1.1061
H5 1.1090 2.1886 2.1964 2.8172 1.7831 2.5347 3.0991 2.5438 2.5541 3.1169 3.8319 2.6249 3.1752
H6 1.1090 2.1886 2.1964 2.8172 1.7831 3.0991 2.5347 2.5438 3.1169 2.5541 3.8319 3.1752 2.6249
H7 2.1886 1.1090 2.8172 2.1964 2.5347 3.0991 1.7831 3.8319 2.6249 3.1752 2.5438 2.5541 3.1169
H8 2.1886 1.1090 2.8172 2.1964 3.0991 2.5347 1.7831 3.8319 3.1752 2.6249 2.5438 3.1169 2.5541
H9 2.2152 3.5584 1.1055 4.8050 2.5438 2.5438 3.8319 3.8319 1.7906 1.7906 5.7187 4.9949 4.9949
H10 2.2077 2.8543 1.1061 4.3056 2.5541 3.1169 2.6249 3.1752 1.7906 1.7899 4.9949 4.5169 4.8586
H11 2.2077 2.8543 1.1061 4.3056 3.1169 2.5541 3.1752 2.6249 1.7906 1.7899 4.9949 4.8586 4.5169
H12 3.5584 2.2152 4.8050 1.1055 3.8319 3.8319 2.5438 2.5438 5.7187 4.9949 4.9949 1.7906 1.7906
H13 2.8543 2.2077 4.3056 1.1061 2.6249 3.1752 2.5541 3.1169 4.9949 4.5169 4.8586 1.7906 1.7899
H14 2.8543 2.2077 4.3056 1.1061 3.1752 2.6249 3.1169 2.5541 4.9949 4.8586 4.5169 1.7906 1.7899
Maximum atom distance is 5.7187Å 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 112.588 C2 C1 C3 112.588
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 108.968 C1 C2 H8 108.968
C1 C3 H9 111.238 C1 C3 H11 110.612
C1 C3 H12 30.950 C2 C1 H5 108.968
C2 C1 H6 108.968 C2 C4 H10 17.347
C2 C4 H13 110.612 C2 C4 H14 110.612
C3 C1 H5 109.570 C3 C1 H6 109.570
C4 C2 H7 109.570 C4 C2 H8 109.570
H5 C1 H6 107.018 H7 C2 H8 107.018
H9 C3 H11 108.121 H9 C3 H12 142.189
H10 C4 H13 93.857 H10 C4 H14 113.806
H11 C3 H12 93.436 H13 C4 H14 108.023

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