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

PBEPBE/cc-pVDZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4206 0.6412 0.0000   0.6965 -0.3208 0.0000
C2 0.4206 -0.6412 0.0000   -0.6965 0.3208 0.0000
C3 0.4206 1.9203 0.0000   1.8367 0.7009 0.0000
C4 -0.4206 -1.9203 0.0000   -1.8367 -0.7009 0.0000
H5 -1.0934 0.6352 0.8873   0.7904 -0.9870 0.8873
H6 -1.0934 0.6352 -0.8873   0.7904 -0.9870 -0.8873
H7 1.0934 -0.6352 0.8873   -0.7904 0.9870 0.8873
H8 1.0934 -0.6352 -0.8873   -0.7904 0.9870 -0.8873
H9 -0.2133 2.8300 0.0000   2.8303 0.2090 0.0000
H10 1.0776 1.9705 0.8939   1.7888 1.3580 0.8939
H11 1.0776 1.9705 -0.8939   1.7888 1.3580 -0.8939
H12 0.2133 -2.8300 0.0000   -2.8303 -0.2090 0.0000
H13 -1.0776 -1.9705 0.8939   -1.7888 -1.3580 0.8939
H14 -1.0776 -1.9705 -0.8939   -1.7888 -1.3580 -0.8939
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5337 1.5309 2.5616 1.1135 1.1135 2.1700 2.1700 2.1986 2.1933 2.1933 3.5287 2.8376 2.8376
C2 1.5337 2.5616 1.5309 2.1700 2.1700 1.1135 1.1135 3.5287 2.8376 2.8376 2.1986 2.1933 2.1933
C3 1.5309 2.5616 3.9317 2.1750 2.1750 2.7876 2.7876 1.1088 1.1105 1.1105 4.7549 4.2640 4.2640
C4 2.5616 1.5309 3.9317 2.7876 2.7876 2.1750 2.1750 4.7549 4.2640 4.2640 1.1088 1.1105 1.1105
H5 1.1135 2.1700 2.1750 2.7876 1.7745 2.5290 3.0895 2.5256 2.5487 3.1094 3.8082 2.6058 3.1564
H6 1.1135 2.1700 2.1750 2.7876 1.7745 3.0895 2.5290 2.5256 3.1094 2.5487 3.8082 3.1564 2.6058
H7 2.1700 1.1135 2.7876 2.1750 2.5290 3.0895 1.7745 3.8082 2.6058 3.1564 2.5256 2.5487 3.1094
H8 2.1700 1.1135 2.7876 2.1750 3.0895 2.5290 1.7745 3.8082 3.1564 2.6058 2.5256 3.1094 2.5487
H9 2.1986 3.5287 1.1088 4.7549 2.5256 2.5256 3.8082 3.8082 1.7901 1.7901 5.6761 4.9589 4.9589
H10 2.1933 2.8376 1.1105 4.2640 2.5487 3.1094 2.6058 3.1564 1.7901 1.7878 4.9589 4.4918 4.8345
H11 2.1933 2.8376 1.1105 4.2640 3.1094 2.5487 3.1564 2.6058 1.7901 1.7878 4.9589 4.8345 4.4918
H12 3.5287 2.1986 4.7549 1.1088 3.8082 3.8082 2.5256 2.5256 5.6761 4.9589 4.9589 1.7901 1.7901
H13 2.8376 2.1933 4.2640 1.1105 2.6058 3.1564 2.5487 3.1094 4.9589 4.4918 4.8345 1.7901 1.7878
H14 2.8376 2.1933 4.2640 1.1105 3.1564 2.6058 3.1094 2.5487 4.9589 4.8345 4.4918 1.7901 1.7878
Maximum atom distance is 5.6761Å 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 113.406 C2 C1 C3 113.406
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.079 C1 C2 H8 109.079
C1 C3 H9 111.797 C1 C3 H11 111.273
C1 C3 H12 30.833 C2 C1 H5 109.079
C2 C1 H6 109.079 C2 C4 H10 17.169
C2 C4 H13 111.273 C2 C4 H14 111.273
C3 C1 H5 109.662 C3 C1 H6 109.662
C4 C2 H7 109.662 C4 C2 H8 109.662
H5 C1 H6 105.658 H7 C2 H8 105.658
H9 C3 H11 107.529 H9 C3 H12 142.631
H10 C4 H13 94.607 H10 C4 H14 114.698
H11 C3 H12 94.067 H13 C4 H14 107.213

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