return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH3CH2CH2CH3 (Butane) 1Ag Anti

1910171554
InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3 INChIKey=IJDNQMDRQITEOD-UHFFFAOYSA-N

LSDA/6-31+G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4176 0.6310 0.0000   0.6867 -0.3177 0.0000
C2 0.4176 -0.6310 0.0000   -0.6867 0.3177 0.0000
C3 0.4176 1.8913 0.0000   1.8067 0.6980 0.0000
C4 -0.4176 -1.8913 0.0000   -1.8067 -0.6980 0.0000
H5 -1.0875 0.6195 0.8830   0.7764 -0.9817 0.8830
H6 -1.0875 0.6195 -0.8830   0.7764 -0.9817 -0.8830
H7 1.0875 -0.6195 0.8830   -0.7764 0.9817 0.8830
H8 1.0875 -0.6195 -0.8830   -0.7764 0.9817 -0.8830
H9 -0.2022 2.8035 0.0000   2.8019 0.2228 0.0000
H10 1.0722 1.9322 0.8892   1.7485 1.3513 0.8892
H11 1.0722 1.9322 -0.8892   1.7485 1.3513 -0.8892
H12 0.2022 -2.8035 0.0000   -2.8019 -0.2228 0.0000
H13 -1.0722 -1.9322 0.8892   -1.7485 -1.3513 0.8892
H14 -1.0722 -1.9322 -0.8892   -1.7485 -1.3513 -0.8892
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5133 1.5119 2.5223 1.1084 1.1084 2.1468 2.1468 2.1832 2.1687 2.1687 3.4900 2.7909 2.7909
C2 1.5133 2.5223 1.5119 2.1468 2.1468 1.1084 1.1084 3.4900 2.7909 2.7909 2.1832 2.1687 2.1687
C3 1.5119 2.5223 3.8737 2.1592 2.1592 2.7445 2.7445 1.1029 1.1049 1.1049 4.6997 4.1987 4.1987
C4 2.5223 1.5119 3.8737 2.7445 2.7445 2.1592 2.1592 4.6997 4.1987 4.1987 1.1029 1.1049 1.1049
H5 1.1084 2.1468 2.1592 2.7445 1.7660 2.5031 3.0634 2.5166 2.5274 3.0868 3.7630 2.5518 3.1068
H6 1.1084 2.1468 2.1592 2.7445 1.7660 3.0634 2.5031 2.5166 3.0868 2.5274 3.7630 3.1068 2.5518
H7 2.1468 1.1084 2.7445 2.1592 2.5031 3.0634 1.7660 3.7630 2.5518 3.1068 2.5166 2.5274 3.0868
H8 2.1468 1.1084 2.7445 2.1592 3.0634 2.5031 1.7660 3.7630 3.1068 2.5518 2.5166 3.0868 2.5274
H9 2.1832 3.4900 1.1029 4.6997 2.5166 2.5166 3.7630 3.7630 1.7815 1.7815 5.6216 4.8964 4.8964
H10 2.1687 2.7909 1.1049 4.1987 2.5274 3.0868 2.5518 3.1068 1.7815 1.7783 4.8964 4.4196 4.7639
H11 2.1687 2.7909 1.1049 4.1987 3.0868 2.5274 3.1068 2.5518 1.7815 1.7783 4.8964 4.7639 4.4196
H12 3.4900 2.1832 4.6997 1.1029 3.7630 3.7630 2.5166 2.5166 5.6216 4.8964 4.8964 1.7815 1.7815
H13 2.7909 2.1687 4.1987 1.1049 2.5518 3.1068 2.5274 3.0868 4.8964 4.4196 4.7639 1.7815 1.7783
H14 2.7909 2.1687 4.1987 1.1049 3.1068 2.5518 3.0868 2.5274 4.8964 4.7639 4.4196 1.7815 1.7783
Maximum atom distance is 5.6216Å 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 112.971 C2 C1 C3 112.971
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 108.960 C1 C2 H8 108.960
C1 C3 H9 112.274 C1 C3 H11 110.988
C1 C3 H12 30.906 C2 C1 H5 108.960
C2 C1 H6 108.960 C2 C4 H10 17.237
C2 C4 H13 110.988 C2 C4 H14 110.988
C3 C1 H5 110.029 C3 C1 H6 110.029
C4 C2 H7 110.029 C4 C2 H8 110.029
H5 C1 H6 105.619 H7 C2 H8 105.619
H9 C3 H11 107.596 H9 C3 H12 143.179
H10 C4 H13 94.218 H10 C4 H14 114.481
H11 C3 H12 93.679 H13 C4 H14 107.171

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