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Geometry for CH3CHCH2CH3 (2-Butyl radical) 1A C1

1910171554
InChI=1S/C4H9/c1-3-4-2/h3H,4H2,1-2H3 INChIKey=ULOIAOPTGWSNHU-UHFFFAOYSA-N

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


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.9858 -0.0420 -0.0796   -1.9856 -0.0526 -0.0805
H2 2.0656 -0.8301 -0.8399   -2.0604 -0.8177 -0.8645
H3 2.6689 0.7678 -0.3562   -2.6740 0.7607 -0.3321
H4 2.3734 -0.4792 0.8579   -2.3699 -0.5208 0.8434
C5 0.5799 0.4408 0.0622   -0.5828 0.4348 0.0757
H6 0.4128 1.4639 0.3948   -0.4223 1.4485 0.4393
C7 -0.5746 -0.5089 0.1072   0.5779 -0.5081 0.0916
H8 -0.5884 -1.0478 1.0737   0.5957 -1.0762 1.0411
H9 -0.4339 -1.2949 -0.6497   0.4422 -1.2716 -0.6890
C10 -1.9339 0.1721 -0.0963   1.9327 0.1877 -0.0914
H11 -2.1071 0.9350 0.6710   2.1012 0.9280 0.6988
H12 -1.9820 0.6654 -1.0727   1.9771 0.7108 -1.0523
H13 -2.7531 -0.5517 -0.0396   2.7567 -0.5321 -0.0570
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 C7 H8 H9 C10 H11 H12 H13
C1 1.0980 1.0949 1.1047 1.4933 2.2288 2.6093 2.9947 2.7839 3.9256 4.2744 4.1509 4.7665
H2 1.0980 1.7752 1.7608 2.1532 3.0853 2.8232 3.2791 2.5495 4.1897 4.7760 4.3213 4.8927
H3 1.0949 1.7752 1.7654 2.1554 2.4776 3.5163 3.9938 3.7374 4.6484 4.8880 4.7068 5.5892
H4 1.1047 1.7608 1.7654 2.1671 2.7990 3.0422 3.0236 3.2893 4.4595 4.7021 4.8996 5.2050
C5 1.4933 2.1532 2.1554 2.1671 1.0888 1.4956 2.1457 2.1324 2.5331 2.7991 2.8110 3.4792
H6 2.2288 3.0853 2.4776 2.7990 1.0888 2.2248 2.7879 3.0691 2.7234 2.5896 2.9200 3.7782
C7 2.6093 2.8232 3.5163 3.0422 1.4956 2.2248 1.1066 1.1003 1.5339 2.1798 2.1799 2.1839
H8 2.9947 3.2791 3.9938 3.0236 2.1457 2.7879 1.1066 1.7478 2.1604 2.5299 3.0796 2.4843
H9 2.7839 2.5495 3.7374 3.2893 2.1324 3.0691 1.1003 1.7478 2.1699 3.0849 2.5334 2.5106
C10 3.9256 4.1897 4.6484 4.4595 2.5331 2.7234 1.5339 2.1604 2.1699 1.0958 1.0950 1.0947
H11 4.2744 4.7760 4.8880 4.7021 2.7991 2.5896 2.1798 2.5299 3.0849 1.0958 1.7689 1.7700
H12 4.1509 4.3213 4.7068 4.8996 2.8110 2.9200 2.1799 3.0796 2.5334 1.0950 1.7689 1.7729
H13 4.7665 4.8927 5.5892 5.2050 3.4792 3.7782 2.1839 2.4843 2.5106 1.0947 1.7700 1.7729
Maximum atom distance is 5.5892Å between atoms H3 and H13.
picture of 2-Butyl radical
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 C7 121.625 C5 C7 C10 113.463
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 118.510 H2 C1 H3 108.099
H2 C1 H4 106.147 H2 C1 C5 111.482
H3 C1 H4 106.754 H3 C1 C5 111.852
H4 C1 C5 112.190 C5 C7 H8 110.194
C5 C7 H9 109.525 H6 C5 C7 117.974
C7 C10 H11 110.870 C7 C10 H12 110.928
C7 C10 H13 111.271 H8 C7 H9 104.746
H8 C7 C10 108.724 H9 C7 C10 109.824
H11 C10 H12 107.688 H11 C10 H13 107.808
H12 C10 H13 108.129

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