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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

TPSSh/6-31G(2df,p)


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4226 0.6403 0.0000   0.5702 0.5134 0.0000
C2 -0.4226 -0.6403 0.0000   -0.5702 -0.5134 0.0000
C3 -0.4226 1.9188 0.0000   1.9603 -0.1318 0.0000
C4 0.4226 -1.9188 0.0000   -1.9603 0.1318 0.0000
H5 1.0837 0.6361 0.8773   0.4675 1.1664 0.8773
H6 1.0837 0.6361 -0.8773   0.4675 1.1664 -0.8773
H7 -1.0837 -0.6361 0.8773   -0.4675 -1.1664 0.8773
H8 -1.0837 -0.6361 -0.8773   -0.4675 -1.1664 -0.8773
H9 0.2046 2.8163 0.0000   2.7544 0.6222 0.0000
H10 -0.2046 -2.8163 0.0000   -2.7544 -0.6222 0.0000
H11 -1.0690 1.9629 -0.8841   2.1003 -0.7644 -0.8841
H12 -1.0690 1.9629 0.8841   2.1003 -0.7644 0.8841
H13 1.0690 -1.9629 -0.8841   -2.1003 0.7644 -0.8841
H14 1.0690 -1.9629 0.8841   -2.1003 0.7644 0.8841
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5344 1.5326 2.5591 1.0985 1.0985 2.1606 2.1606 2.1869 3.5131 2.1807 2.1807 2.8242 2.8242
C2 1.5344 2.5591 1.5326 2.1606 2.1606 1.0985 1.0985 3.5131 2.1869 2.8242 2.8242 2.1807 2.1807
C3 1.5326 2.5591 3.9295 2.1642 2.1642 2.7811 2.7811 1.0950 4.7401 1.0961 1.0961 4.2513 4.2513
C4 2.5591 1.5326 3.9295 2.7811 2.7811 2.1642 2.1642 4.7401 1.0950 4.2513 4.2513 1.0961 1.0961
H5 1.0985 2.1606 2.1642 2.7811 1.7547 2.5132 3.0651 2.5092 3.7880 3.0817 2.5287 3.1397 2.5991
H6 1.0985 2.1606 2.1642 2.7811 1.7547 3.0651 2.5132 2.5092 3.7880 2.5287 3.0817 2.5991 3.1397
H7 2.1606 1.0985 2.7811 2.1642 2.5132 3.0651 1.7547 3.7880 2.5092 3.1397 2.5991 3.0817 2.5287
H8 2.1606 1.0985 2.7811 2.1642 3.0651 2.5132 1.7547 3.7880 2.5092 2.5991 3.1397 2.5287 3.0817
H9 2.1869 3.5131 1.0950 4.7401 2.5092 2.5092 3.7880 3.7880 5.6475 1.7697 1.7697 4.9366 4.9366
H10 3.5131 2.1869 4.7401 1.0950 3.7880 3.7880 2.5092 2.5092 5.6475 4.9366 4.9366 1.7697 1.7697
H11 2.1807 2.8242 1.0961 4.2513 3.0817 2.5287 3.1397 2.5991 1.7697 4.9366 1.7683 4.4702 4.8072
H12 2.1807 2.8242 1.0961 4.2513 2.5287 3.0817 2.5991 3.1397 1.7697 4.9366 1.7683 4.8072 4.4702
H13 2.8242 2.1807 4.2513 1.0961 3.1397 2.5991 3.0817 2.5287 4.9366 1.7697 4.4702 4.8072 1.7683
H14 2.8242 2.1807 4.2513 1.0961 2.5991 3.1397 2.5287 3.0817 4.9366 1.7697 4.8072 4.4702 1.7683
Maximum atom distance is 5.6475Å between atoms H9 and H10.
picture of Butane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 113.105 C2 C1 C3 113.105
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.165 C1 C2 H8 109.165
C1 C3 H9 111.586 C1 C3 H11 111.026
C1 C3 H12 111.026 C2 C1 H5 109.165
C2 C1 H6 109.165 C2 C4 H10 111.586
C2 C4 H13 111.026 C2 C4 H14 111.026
C3 C1 H5 109.576 C3 C1 H6 109.576
C4 C2 H7 109.576 C4 C2 H8 109.576
H5 C1 H6 106.004 H7 C2 H8 106.004
H9 C3 H11 107.745 H9 C3 H12 107.745
H10 C4 H13 107.745 H10 C4 H14 107.745
H11 C3 H12 107.535 H13 C4 H14 107.535

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