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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/6-31G(2df,p)


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4228 0.6320 0.0000   0.6886 -0.3226 0.0000
C2 0.4228 -0.6320 0.0000   -0.6886 0.3226 0.0000
C3 0.4228 1.8962 0.0000   1.8107 0.7041 0.0000
C4 -0.4228 -1.8962 0.0000   -1.8107 -0.7041 0.0000
H5 -1.0778 0.6253 0.8742   0.7808 -0.9711 0.8742
H6 -1.0778 0.6253 -0.8742   0.7808 -0.9711 -0.8742
H7 1.0778 -0.6253 0.8742   -0.7808 0.9711 0.8742
H8 1.0778 -0.6253 -0.8742   -0.7808 0.9711 -0.8742
H9 -0.1945 2.7936 0.0000   2.7909 0.2293 0.0000
H10 1.0649 1.9334 0.8797   1.7506 1.3444 0.8797
H11 1.0649 1.9334 -0.8797   1.7506 1.3444 -0.8797
H12 0.1945 -2.7936 0.0000   -2.7909 -0.2293 0.0000
H13 -1.0649 -1.9334 0.8797   -1.7506 -1.3444 0.8797
H14 -1.0649 -1.9334 -0.8797   -1.7506 -1.3444 -0.8797
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5208 1.5209 2.5282 1.0924 1.0924 2.1440 2.1440 2.1736 2.1635 2.1635 3.4807 2.7871 2.7871
C2 1.5208 2.5282 1.5209 2.1440 2.1440 1.0924 1.0924 3.4807 2.7871 2.7871 2.1736 2.1635 2.1635
C3 1.5209 2.5282 3.8855 2.1520 2.1520 2.7480 2.7480 1.0892 1.0898 1.0898 4.6953 4.2016 4.2016
C4 2.5282 1.5209 3.8855 2.7480 2.7480 2.1520 2.1520 4.6953 4.2016 4.2016 1.0892 1.0898 1.0898
H5 1.0924 2.1440 2.1520 2.7480 1.7484 2.4921 3.0443 2.4991 2.5104 3.0624 3.7512 2.5588 3.1022
H6 1.0924 2.1440 2.1520 2.7480 1.7484 3.0443 2.4921 2.4991 3.0624 2.5104 3.7512 3.1022 2.5588
H7 2.1440 1.0924 2.7480 2.1520 2.4921 3.0443 1.7484 3.7512 2.5588 3.1022 2.4991 2.5104 3.0624
H8 2.1440 1.0924 2.7480 2.1520 3.0443 2.4921 1.7484 3.7512 3.1022 2.5588 2.4991 3.0624 2.5104
H9 2.1736 3.4807 1.0892 4.6953 2.4991 2.4991 3.7512 3.7512 1.7606 1.7606 5.6006 4.8863 4.8863
H10 2.1635 2.7871 1.0898 4.2016 2.5104 3.0624 2.5588 3.1022 1.7606 1.7594 4.8863 4.4146 4.7523
H11 2.1635 2.7871 1.0898 4.2016 3.0624 2.5104 3.1022 2.5588 1.7606 1.7594 4.8863 4.7523 4.4146
H12 3.4807 2.1736 4.6953 1.0892 3.7512 3.7512 2.4991 2.4991 5.6006 4.8863 4.8863 1.7606 1.7606
H13 2.7871 2.1635 4.2016 1.0898 2.5588 3.1022 2.5104 3.0624 4.8863 4.4146 4.7523 1.7606 1.7594
H14 2.7871 2.1635 4.2016 1.0898 3.1022 2.5588 3.0624 2.5104 4.8863 4.7523 4.4146 1.7606 1.7594
Maximum atom distance is 5.6006Å 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 112.441 C2 C1 C3 112.441
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.165 C1 C2 H8 109.165
C1 C3 H9 111.698 C1 C3 H11 110.853
C1 C3 H12 30.991 C2 C1 H5 109.165
C2 C1 H6 109.165 C2 C4 H10 17.355
C2 C4 H13 110.853 C2 C4 H14 110.853
C3 C1 H5 109.784 C3 C1 H6 109.784
C4 C2 H7 109.784 C4 C2 H8 109.784
H5 C1 H6 106.313 H7 C2 H8 106.313
H9 C3 H11 107.806 H9 C3 H12 142.689
H10 C4 H13 94.056 H10 C4 H14 114.128
H11 C3 H12 93.598 H13 C4 H14 107.657

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