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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/Def2TZVPP


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4224 0.6326 0.0000   0.5621 0.5125 0.0000
C2 -0.4224 -0.6326 0.0000   -0.5621 -0.5125 0.0000
C3 -0.4224 1.8987 0.0000   1.9406 -0.1330 0.0000
C4 0.4224 -1.8987 0.0000   -1.9406 0.1330 0.0000
H5 1.0767 0.6254 0.8748   0.4569 1.1583 0.8748
H6 1.0767 0.6254 -0.8748   0.4569 1.1583 -0.8748
H7 -1.0767 -0.6254 0.8748   -0.4569 -1.1583 0.8748
H8 -1.0767 -0.6254 -0.8748   -0.4569 -1.1583 -0.8748
H9 0.1972 2.7938 0.0000   2.7327 0.6139 0.0000
H10 -0.1972 -2.7938 0.0000   -2.7327 -0.6139 0.0000
H11 -1.0642 1.9354 -0.8799   2.0731 -0.7619 -0.8799
H12 -1.0642 1.9354 0.8799   2.0731 -0.7619 0.8799
H13 1.0642 -1.9354 -0.8799   -2.0731 0.7619 -0.8799
H14 1.0642 -1.9354 0.8799   -2.0731 0.7619 0.8799
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5214 1.5221 2.5314 1.0924 1.0924 2.1436 2.1436 2.1729 3.4820 2.1637 2.1637 2.7894 2.7894
C2 1.5214 2.5314 1.5221 2.1436 2.1436 1.0924 1.0924 3.4820 2.1729 2.7894 2.7894 2.1637 2.1637
C3 1.5221 2.5314 3.8903 2.1527 2.1527 2.7504 2.7504 1.0886 4.6980 1.0897 1.0897 4.2053 4.2053
C4 2.5314 1.5221 3.8903 2.7504 2.7504 2.1527 2.1527 4.6980 1.0886 4.2053 4.2053 1.0897 1.0897
H5 1.0924 2.1436 2.1527 2.7504 1.7495 2.4903 3.0434 2.4982 3.7522 3.0624 2.5099 3.1043 2.5608
H6 1.0924 2.1436 2.1527 2.7504 1.7495 3.0434 2.4903 2.4982 3.7522 2.5099 3.0624 2.5608 3.1043
H7 2.1436 1.0924 2.7504 2.1527 2.4903 3.0434 1.7495 3.7522 2.4982 3.1043 2.5608 3.0624 2.5099
H8 2.1436 1.0924 2.7504 2.1527 3.0434 2.4903 1.7495 3.7522 2.4982 2.5608 3.1043 2.5099 3.0624
H9 2.1729 3.4820 1.0886 4.6980 2.4982 2.4982 3.7522 3.7522 5.6015 1.7613 1.7613 4.8879 4.8879
H10 3.4820 2.1729 4.6980 1.0886 3.7522 3.7522 2.4982 2.4982 5.6015 4.8879 4.8879 1.7613 1.7613
H11 2.1637 2.7894 1.0897 4.2053 3.0624 2.5099 3.1043 2.5608 1.7613 4.8879 1.7598 4.4173 4.7550
H12 2.1637 2.7894 1.0897 4.2053 2.5099 3.0624 2.5608 3.1043 1.7613 4.8879 1.7598 4.7550 4.4173
H13 2.7894 2.1637 4.2053 1.0897 3.1043 2.5608 3.0624 2.5099 4.8879 1.7613 4.4173 4.7550 1.7598
H14 2.7894 2.1637 4.2053 1.0897 2.5608 3.1043 2.5099 3.0624 4.8879 1.7613 4.7550 4.4173 1.7598
Maximum atom distance is 5.6015Å between atoms H9 and H10.
picture of Butane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 112.551 C2 C1 C3 112.551
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.092 C1 C2 H8 109.092
C1 C3 H9 111.589 C1 C3 H11 110.785
C1 C3 H12 110.785 C2 C1 H5 109.092
C2 C1 H6 109.092 C2 C4 H10 111.589
C2 C4 H13 110.785 C2 C4 H14 110.785
C3 C1 H5 109.753 C3 C1 H6 109.753
C4 C2 H7 109.753 C4 C2 H8 109.753
H5 C1 H6 106.410 H7 C2 H8 106.410
H9 C3 H11 107.912 H9 C3 H12 107.912
H10 C4 H13 107.912 H10 C4 H14 107.912
H11 C3 H12 107.705 H13 C4 H14 107.705

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