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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

B2PLYP=FULLultrafine/3-21G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4307 0.6409 0.0000   0.5696 -0.5215 0.0000
C2 0.4307 -0.6409 0.0000   -0.5696 0.5215 0.0000
C3 0.4307 1.9228 0.0000   1.9656 0.1392 0.0000
C4 -0.4307 -1.9228 0.0000   -1.9656 -0.1392 0.0000
H5 -1.0812 0.6338 0.8824   0.4656 -1.1636 0.8824
H6 -1.0812 0.6338 -0.8824   0.4656 -1.1636 -0.8824
H7 1.0812 -0.6338 0.8824   -0.4656 1.1636 0.8824
H8 1.0812 -0.6338 -0.8824   -0.4656 1.1636 -0.8824
H9 -0.1954 2.8198 0.0000   2.7591 -0.6137 0.0000
H10 1.0722 1.9516 0.8863   2.0896 0.7692 0.8863
H11 1.0722 1.9516 -0.8863   2.0896 0.7692 -0.8863
H12 0.1954 -2.8198 0.0000   -2.7591 0.6137 0.0000
H13 -1.0722 -1.9516 0.8863   -2.0896 -0.7692 0.8863
H14 -1.0722 -1.9516 -0.8863   -2.0896 -0.7692 -0.8863
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5444 1.5444 2.5638 1.0963 1.0963 2.1655 2.1655 2.1915 2.1822 2.1822 3.5169 2.8139 2.8139
C2 1.5444 2.5638 1.5444 2.1655 2.1655 1.0963 1.0963 3.5169 2.8139 2.8139 2.1915 2.1822 2.1822
C3 1.5444 2.5638 3.9410 2.1739 2.1739 2.7818 2.7818 1.0938 1.0945 1.0945 4.7484 4.2491 4.2491
C4 2.5638 1.5444 3.9410 2.7818 2.7818 2.1739 2.1739 4.7484 4.2491 4.2491 1.0938 1.0945 1.0945
H5 1.0963 2.1655 2.1739 2.7818 1.7648 2.5065 3.0655 2.5182 2.5245 3.0825 3.7862 2.5854 3.1326
H6 1.0963 2.1655 2.1739 2.7818 1.7648 3.0655 2.5065 2.5182 3.0825 2.5245 3.7862 3.1326 2.5854
H7 2.1655 1.0963 2.7818 2.1739 2.5065 3.0655 1.7648 3.7862 2.5854 3.1326 2.5182 2.5245 3.0825
H8 2.1655 1.0963 2.7818 2.1739 3.0655 2.5065 1.7648 3.7862 3.1326 2.5854 2.5182 3.0825 2.5245
H9 2.1915 3.5169 1.0938 4.7484 2.5182 2.5182 3.7862 3.7862 1.7737 1.7737 5.6530 4.9315 4.9315
H10 2.1822 2.8139 1.0945 4.2491 2.5245 3.0825 2.5854 3.1326 1.7737 1.7727 4.9315 4.4534 4.7932
H11 2.1822 2.8139 1.0945 4.2491 3.0825 2.5245 3.1326 2.5854 1.7737 1.7727 4.9315 4.7932 4.4534
H12 3.5169 2.1915 4.7484 1.0938 3.7862 3.7862 2.5182 2.5182 5.6530 4.9315 4.9315 1.7737 1.7737
H13 2.8139 2.1822 4.2491 1.0945 2.5854 3.1326 2.5245 3.0825 4.9315 4.4534 4.7932 1.7737 1.7727
H14 2.8139 2.1822 4.2491 1.0945 3.1326 2.5854 3.0825 2.5245 4.9315 4.7932 4.4534 1.7737 1.7727
Maximum atom distance is 5.6530Å 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 112.198 C2 C1 C3 112.198
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.000 C1 C2 H8 109.000
C1 C3 H9 111.181 C1 C3 H11 110.407
C1 C3 H12 31.060 C2 C1 H5 109.000
C2 C1 H6 109.000 C2 C4 H10 17.431
C2 C4 H13 110.407 C2 C4 H14 110.407
C3 C1 H5 109.652 C3 C1 H6 109.652
C4 C2 H7 109.652 C4 C2 H8 109.652
H5 C1 H6 107.208 H7 C2 H8 107.208
H9 C3 H11 108.297 H9 C3 H12 142.242
H10 C4 H13 93.572 H10 C4 H14 113.588
H11 C3 H12 93.168 H13 C4 H14 108.158

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