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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/aug-cc-pVDZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4247 0.6371 0.0000   0.6940 -0.3234 0.0000
C2 0.4247 -0.6371 0.0000   -0.6940 0.3234 0.0000
C3 0.4247 1.9115 0.0000   1.8253 0.7090 0.0000
C4 -0.4247 -1.9115 0.0000   -1.8253 -0.7090 0.0000
H5 -1.0856 0.6305 0.8842   0.7875 -0.9777 0.8842
H6 -1.0856 0.6305 -0.8842   0.7875 -0.9777 -0.8842
H7 1.0856 -0.6305 0.8842   -0.7875 0.9777 0.8842
H8 1.0856 -0.6305 -0.8842   -0.7875 0.9777 -0.8842
H9 -0.2018 2.8163 0.0000   2.8144 0.2267 0.0000
H10 1.0730 1.9497 0.8897   1.7649 1.3557 0.8897
H11 1.0730 1.9497 -0.8897   1.7649 1.3557 -0.8897
H12 0.2018 -2.8163 0.0000   -2.8144 -0.2267 0.0000
H13 -1.0730 -1.9497 0.8897   -1.7649 -1.3557 0.8897
H14 -1.0730 -1.9497 -0.8897   -1.7649 -1.3557 -0.8897
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5313 1.5315 2.5487 1.1040 1.1040 2.1609 2.1609 2.1905 2.1812 2.1812 3.5097 2.8113 2.8113
C2 1.5313 2.5487 1.5315 2.1609 2.1609 1.1040 1.1040 3.5097 2.8113 2.8113 2.1905 2.1812 2.1812
C3 1.5315 2.5487 3.9163 2.1689 2.1689 2.7714 2.7714 1.1004 1.1015 1.1015 4.7331 4.2360 4.2360
C4 2.5487 1.5315 3.9163 2.7714 2.7714 2.1689 2.1689 4.7331 4.2360 4.2360 1.1004 1.1015 1.1015
H5 1.1040 2.1609 2.1689 2.7714 1.7684 2.5109 3.0711 2.5181 2.5298 3.0898 3.7841 2.5802 3.1312
H6 1.1040 2.1609 2.1689 2.7714 1.7684 3.0711 2.5109 2.5181 3.0898 2.5298 3.7841 3.1312 2.5802
H7 2.1609 1.1040 2.7714 2.1689 2.5109 3.0711 1.7684 3.7841 2.5802 3.1312 2.5181 2.5298 3.0898
H8 2.1609 1.1040 2.7714 2.1689 3.0711 2.5109 1.7684 3.7841 3.1312 2.5802 2.5181 3.0898 2.5298
H9 2.1905 3.5097 1.1004 4.7331 2.5181 2.5181 3.7841 3.7841 1.7798 1.7798 5.6470 4.9259 4.9259
H10 2.1812 2.8113 1.1015 4.2360 2.5298 3.0898 2.5802 3.1312 1.7798 1.7794 4.9259 4.4509 4.7934
H11 2.1812 2.8113 1.1015 4.2360 3.0898 2.5298 3.1312 2.5802 1.7798 1.7794 4.9259 4.7934 4.4509
H12 3.5097 2.1905 4.7331 1.1004 3.7841 3.7841 2.5181 2.5181 5.6470 4.9259 4.9259 1.7798 1.7798
H13 2.8113 2.1812 4.2360 1.1015 2.5802 3.1312 2.5298 3.0898 4.9259 4.4509 4.7934 1.7798 1.7794
H14 2.8113 2.1812 4.2360 1.1015 3.1312 2.5802 3.0898 2.5298 4.9259 4.7934 4.4509 1.7798 1.7794
Maximum atom distance is 5.6470Å 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 112.633 C2 C1 C3 112.633
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 111.620 C1 C3 H11 110.806
C1 C3 H12 30.982 C2 C1 H5 109.092
C2 C1 H6 109.092 C2 C4 H10 17.333
C2 C4 H13 110.806 C2 C4 H14 110.806
C3 C1 H5 109.696 C3 C1 H6 109.696
C4 C2 H7 109.696 C4 C2 H8 109.696
H5 C1 H6 106.439 H7 C2 H8 106.439
H9 C3 H11 107.854 H9 C3 H12 142.601
H10 C4 H13 94.013 H10 C4 H14 114.160
H11 C3 H12 93.571 H13 C4 H14 107.746

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