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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

QCISD/6-31G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4220 0.6377 0.0000   0.6944 -0.3202 0.0000
C2 0.4220 -0.6377 0.0000   -0.6944 0.3202 0.0000
C3 0.4220 1.9117 0.0000   1.8254 0.7075 0.0000
C4 -0.4220 -1.9117 0.0000   -1.8254 -0.7075 0.0000
H5 -1.0787 0.6328 0.8759   0.7893 -0.9700 0.8759
H6 -1.0787 0.6328 -0.8759   0.7893 -0.9700 -0.8759
H7 1.0787 -0.6328 0.8759   -0.7893 0.9700 0.8759
H8 1.0787 -0.6328 -0.8759   -0.7893 0.9700 -0.8759
H9 -0.2047 2.8049 0.0000   2.8034 0.2238 0.0000
H10 1.0646 1.9526 0.8819   1.7682 1.3488 0.8819
H11 1.0646 1.9526 -0.8819   1.7682 1.3488 -0.8819
H12 0.2047 -2.8049 0.0000   -2.8034 -0.2238 0.0000
H13 -1.0646 -1.9526 0.8819   -1.7682 -1.3488 0.8819
H14 -1.0646 -1.9526 -0.8819   -1.7682 -1.3488 -0.8819
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5294 1.5282 2.5494 1.0947 1.0947 2.1525 2.1525 2.1780 2.1717 2.1717 3.4992 2.8107 2.8107
C2 1.5294 2.5494 1.5282 2.1525 2.1525 1.0947 1.0947 3.4992 2.8107 2.8107 2.1780 2.1717 2.1717
C3 1.5282 2.5494 3.9155 2.1575 2.1575 2.7700 2.7700 1.0910 1.0919 1.0919 4.7216 4.2332 4.2332
C4 2.5494 1.5282 3.9155 2.7700 2.7700 2.1575 2.1575 4.7216 4.2332 4.2332 1.0910 1.0919 1.0919
H5 1.0947 2.1525 2.1575 2.7700 1.7517 2.5012 3.0536 2.4998 2.5170 3.0700 3.7725 2.5854 3.1263
H6 1.0947 2.1525 2.1575 2.7700 1.7517 3.0536 2.5012 2.4998 3.0700 2.5170 3.7725 3.1263 2.5854
H7 2.1525 1.0947 2.7700 2.1575 2.5012 3.0536 1.7517 3.7725 2.5854 3.1263 2.4998 2.5170 3.0700
H8 2.1525 1.0947 2.7700 2.1575 3.0536 2.5012 1.7517 3.7725 3.1263 2.5854 2.4998 3.0700 2.5170
H9 2.1780 3.4992 1.0910 4.7216 2.4998 2.4998 3.7725 3.7725 1.7650 1.7650 5.6247 4.9143 4.9143
H10 2.1717 2.8107 1.0919 4.2332 2.5170 3.0700 2.5854 3.1263 1.7650 1.7638 4.9143 4.4479 4.7848
H11 2.1717 2.8107 1.0919 4.2332 3.0700 2.5170 3.1263 2.5854 1.7650 1.7638 4.9143 4.7848 4.4479
H12 3.4992 2.1780 4.7216 1.0910 3.7725 3.7725 2.4998 2.4998 5.6247 4.9143 4.9143 1.7650 1.7650
H13 2.8107 2.1717 4.2332 1.0919 2.5854 3.1263 2.5170 3.0700 4.9143 4.4479 4.7848 1.7650 1.7638
H14 2.8107 2.1717 4.2332 1.0919 3.1263 2.5854 3.0700 2.5170 4.9143 4.7848 4.4479 1.7650 1.7638
Maximum atom distance is 5.6247Å 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 112.985 C2 C1 C3 112.985
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.104 C1 C2 H8 109.104
C1 C3 H9 111.423 C1 C3 H11 110.866
C1 C3 H12 30.884 C2 C1 H5 109.104
C2 C1 H6 109.104 C2 C4 H10 17.264
C2 C4 H13 110.866 C2 C4 H14 110.866
C3 C1 H5 109.575 C3 C1 H6 109.575
C4 C2 H7 109.575 C4 C2 H8 109.575
H5 C1 H6 106.274 H7 C2 H8 106.274
H9 C3 H11 107.902 H9 C3 H12 142.308
H10 C4 H13 94.160 H10 C4 H14 114.145
H11 C3 H12 93.695 H13 C4 H14 107.730

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