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

B3PW91/6-31G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4226 0.6409 0.0000   0.6977 -0.3203 0.0000
C2 0.4226 -0.6409 0.0000   -0.6977 0.3203 0.0000
C3 0.4226 1.9186 0.0000   1.8320 0.7094 0.0000
C4 -0.4226 -1.9186 0.0000   -1.8320 -0.7094 0.0000
H5 -1.0837 0.6356 0.8793   0.7929 -0.9745 0.8793
H6 -1.0837 0.6356 -0.8793   0.7929 -0.9745 -0.8793
H7 1.0837 -0.6356 0.8793   -0.7929 0.9745 0.8793
H8 1.0837 -0.6356 -0.8793   -0.7929 0.9745 -0.8793
H9 -0.2061 2.8164 0.0000   2.8150 0.2245 0.0000
H10 1.0691 1.9630 0.8853   1.7776 1.3551 0.8853
H11 1.0691 1.9630 -0.8853   1.7776 1.3551 -0.8853
H12 0.2061 -2.8164 0.0000   -2.8150 -0.2245 0.0000
H13 -1.0691 -1.9630 0.8853   -1.7776 -1.3551 0.8853
H14 -1.0691 -1.9630 -0.8853   -1.7776 -1.3551 -0.8853
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5353 1.5320 2.5594 1.1001 1.1001 2.1614 2.1614 2.1863 2.1811 2.1811 3.5139 2.8252 2.8252
C2 1.5353 2.5594 1.5320 2.1614 2.1614 1.1001 1.1001 3.5139 2.8252 2.8252 2.1863 2.1811 2.1811
C3 1.5320 2.5594 3.9292 2.1653 2.1653 2.7810 2.7810 1.0960 1.0971 1.0971 4.7399 4.2515 4.2515
C4 2.5594 1.5320 3.9292 2.7810 2.7810 2.1653 2.1653 4.7399 4.2515 4.2515 1.0960 1.0971 1.0971
H5 1.1001 2.1614 2.1653 2.7810 1.7586 2.5127 3.0670 2.5098 2.5292 3.0839 3.7885 2.5986 3.1411
H6 1.1001 2.1614 2.1653 2.7810 1.7586 3.0670 2.5127 2.5098 3.0839 2.5292 3.7885 3.1411 2.5986
H7 2.1614 1.1001 2.7810 2.1653 2.5127 3.0670 1.7586 3.7885 2.5986 3.1411 2.5098 2.5292 3.0839
H8 2.1614 1.1001 2.7810 2.1653 3.0670 2.5127 1.7586 3.7885 3.1411 2.5986 2.5098 3.0839 2.5292
H9 2.1863 3.5139 1.0960 4.7399 2.5098 2.5098 3.7885 3.7885 1.7715 1.7715 5.6478 4.9367 4.9367
H10 2.1811 2.8252 1.0971 4.2515 2.5292 3.0839 2.5986 3.1411 1.7715 1.7706 4.9367 4.4705 4.8084
H11 2.1811 2.8252 1.0971 4.2515 3.0839 2.5292 3.1411 2.5986 1.7715 1.7706 4.9367 4.8084 4.4705
H12 3.5139 2.1863 4.7399 1.0960 3.7885 3.7885 2.5098 2.5098 5.6478 4.9367 4.9367 1.7715 1.7715
H13 2.8252 2.1811 4.2515 1.0971 2.5986 3.1411 2.5292 3.0839 4.9367 4.4705 4.8084 1.7715 1.7706
H14 2.8252 2.1811 4.2515 1.0971 3.1411 2.5986 3.0839 2.5292 4.9367 4.8084 4.4705 1.7715 1.7706
Maximum atom distance is 5.6478Å 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 113.109 C2 C1 C3 113.109
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.077 C1 C2 H8 109.077
C1 C3 H9 111.510 C1 C3 H11 111.030
C1 C3 H12 30.868 C2 C1 H5 109.077
C2 C1 H6 109.077 C2 C4 H10 17.248
C2 C4 H13 111.030 C2 C4 H14 111.030
C3 C1 H5 109.606 C3 C1 H6 109.606
C4 C2 H7 109.606 C4 C2 H8 109.606
H5 C1 H6 106.125 H7 C2 H8 106.125
H9 C3 H11 107.751 H9 C3 H12 142.378
H10 C4 H13 94.339 H10 C4 H14 114.313
H11 C3 H12 93.861 H13 C4 H14 107.594

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