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

mPW1PW91/3-21G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4294 0.6374 0.0000   0.6942 -0.3296 0.0000
C2 0.4294 -0.6374 0.0000   -0.6942 0.3296 0.0000
C3 0.4294 1.9112 0.0000   1.8259 0.7093 0.0000
C4 -0.4294 -1.9112 0.0000   -1.8259 -0.7093 0.0000
H5 -1.0815 0.6299 0.8831   0.7840 -0.9756 0.8831
H6 -1.0815 0.6299 -0.8831   0.7840 -0.9756 -0.8831
H7 1.0815 -0.6299 0.8831   -0.7840 0.9756 0.8831
H8 1.0815 -0.6299 -0.8831   -0.7840 0.9756 -0.8831
H9 -0.1943 2.8111 0.0000   2.8087 0.2267 0.0000
H10 1.0723 1.9398 0.8869   1.7584 1.3493 0.8869
H11 1.0723 1.9398 -0.8869   1.7584 1.3493 -0.8869
H12 0.1943 -2.8111 0.0000   -2.8087 -0.2267 0.0000
H13 -1.0723 -1.9398 0.8869   -1.7584 -1.3493 0.8869
H14 -1.0723 -1.9398 -0.8869   -1.7584 -1.3493 -0.8869
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5371 1.5363 2.5486 1.0978 1.0978 2.1607 2.1607 2.1864 2.1766 2.1766 3.5045 2.8003 2.8003
C2 1.5371 2.5486 1.5363 2.1607 2.1607 1.0978 1.0978 3.5045 2.8003 2.8003 2.1864 2.1766 2.1766
C3 1.5363 2.5486 3.9178 2.1689 2.1689 2.7681 2.7681 1.0949 1.0958 1.0958 4.7282 4.2275 4.2275
C4 2.5486 1.5363 3.9178 2.7681 2.7681 2.1689 2.1689 4.7282 4.2275 4.2275 1.0949 1.0958 1.0958
H5 1.0978 2.1607 2.1689 2.7681 1.7661 2.5031 3.0635 2.5149 2.5208 3.0801 3.7747 2.5697 3.1202
H6 1.0978 2.1607 2.1689 2.7681 1.7661 3.0635 2.5031 2.5149 3.0801 2.5208 3.7747 3.1202 2.5697
H7 2.1607 1.0978 2.7681 2.1689 2.5031 3.0635 1.7661 3.7747 2.5697 3.1202 2.5149 2.5208 3.0801
H8 2.1607 1.0978 2.7681 2.1689 3.0635 2.5031 1.7661 3.7747 3.1202 2.5697 2.5149 3.0801 2.5208
H9 2.1864 3.5045 1.0949 4.7282 2.5149 2.5149 3.7747 3.7747 1.7748 1.7748 5.6357 4.9121 4.9121
H10 2.1766 2.8003 1.0958 4.2275 2.5208 3.0801 2.5697 3.1202 1.7748 1.7737 4.9121 4.4328 4.7745
H11 2.1766 2.8003 1.0958 4.2275 3.0801 2.5208 3.1202 2.5697 1.7748 1.7737 4.9121 4.7745 4.4328
H12 3.5045 2.1864 4.7282 1.0949 3.7747 3.7747 2.5149 2.5149 5.6357 4.9121 4.9121 1.7748 1.7748
H13 2.8003 2.1766 4.2275 1.0958 2.5697 3.1202 2.5208 3.0801 4.9121 4.4328 4.7745 1.7748 1.7737
H14 2.8003 2.1766 4.2275 1.0958 3.1202 2.5697 3.0801 2.5208 4.9121 4.7745 4.4328 1.7748 1.7737
Maximum atom distance is 5.6357Å 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 112.048 C2 C1 C3 112.048
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.041 C1 C2 H8 109.041
C1 C3 H9 111.290 C1 C3 H11 110.460
C1 C3 H12 31.136 C2 C1 H5 109.041
C2 C1 H6 109.041 C2 C4 H10 17.467
C2 C4 H13 110.460 C2 C4 H14 110.460
C3 C1 H5 109.737 C3 C1 H6 109.737
C4 C2 H7 109.737 C4 C2 H8 109.737
H5 C1 H6 107.108 H7 C2 H8 107.108
H9 C3 H11 108.230 H9 C3 H12 142.426
H10 C4 H13 93.574 H10 C4 H14 113.698
H11 C3 H12 93.162 H13 C4 H14 108.067

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