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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

B3LYP/CEP-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.0278 -0.0296 -0.0193   2.0280 0.0165 -0.0190
H2 2.1861 -0.7644 -0.8350   2.1911 0.7672 -0.8191
H3 2.7466 0.7957 -0.1606   2.7413 -0.8104 -0.1777
H4 2.3006 -0.5510 0.9244   2.3043 0.5162 0.9355
C5 0.5899 0.4677 0.0070   0.5868 -0.4716 -0.0029
H6 0.3828 1.5409 0.0967   0.3725 -1.5451 0.0642
C7 -0.5706 -0.5204 0.0281   -0.5671 0.5234 0.0391
H8 -0.5082 -1.1558 0.9401   -0.5005 1.1391 0.9642
H9 -0.4710 -1.2286 -0.8223   -0.4628 1.2487 -0.7962
C10 -1.9665 0.1657 -0.0240   -1.9676 -0.1520 -0.0272
H11 -2.1031 0.8427 0.8389   -2.1087 -0.8461 0.8214
H12 -2.0741 0.7660 -0.9455   -2.0791 -0.7322 -0.9610
H13 -2.7820 -0.5789 -0.0043   -2.7781 0.5973 0.0083
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 C7 H8 H9 C10 H11 H12 H13
C1 1.1092 1.1036 1.1122 1.5217 2.2773 2.6448 2.9359 2.8855 3.9991 4.3084 4.2797 4.8411
H2 1.1092 1.7897 1.7761 2.1852 3.0715 2.8990 3.2501 2.6973 4.3321 4.8767 4.5280 5.0405
H3 1.1036 1.7897 1.7860 2.1880 2.4918 3.5738 3.9514 3.8586 4.7570 4.9519 4.8842 5.6991
H4 1.1122 1.7761 1.7860 2.1923 2.9563 3.0081 2.8732 3.3454 4.4296 4.6198 4.9365 5.1669
C5 1.5217 2.1852 2.1880 2.1923 1.0967 1.5243 2.1707 2.1658 2.5743 2.8434 2.8448 3.5306
H6 2.2773 3.0715 2.4918 2.9563 1.0967 2.2721 2.9626 3.0403 2.7248 2.6867 2.7789 3.8104
C7 2.6448 2.8990 3.5738 3.0081 1.5243 2.2721 1.1132 1.1112 1.5562 2.2054 2.2052 2.2124
H8 2.9359 3.2501 3.9514 2.8732 2.1707 2.9626 1.1132 1.7642 2.1914 2.5589 3.1145 2.5288
H9 2.8855 2.6973 3.8586 3.3454 2.1658 3.0403 1.1112 1.7642 2.1949 3.1167 2.5619 2.5362
C10 3.9991 4.3321 4.7570 4.4296 2.5743 2.7248 1.5562 2.1914 2.1949 1.1053 1.1050 1.1045
H11 4.3084 4.8767 4.9519 4.6198 2.8434 2.6867 2.2054 2.5589 3.1167 1.1053 1.7863 1.7868
H12 4.2797 4.5280 4.8842 4.9365 2.8448 2.7789 2.2052 3.1145 2.5619 1.1050 1.7863 1.7876
H13 4.8411 5.0405 5.6991 5.1669 3.5306 3.8104 2.2124 2.5288 2.5362 1.1045 1.7868 1.7876
Maximum atom distance is 5.6991Å 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 120.519 C5 C7 C10 113.371
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 119.980 H2 C1 H3 107.957
H2 C1 H4 106.171 H2 C1 C5 111.348
H3 C1 H4 107.427 H3 C1 C5 111.917
H4 C1 C5 111.737 C5 C7 H8 109.793
C5 C7 H9 109.530 H6 C5 C7 119.302
C7 C10 H11 110.778 C7 C10 H12 110.778
C7 C10 H13 111.379 H8 C7 H9 104.956
H8 C7 C10 109.231 H9 C7 C10 109.620
H11 C10 H12 107.834 H11 C10 H13 107.921
H12 C10 H13 108.013

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