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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/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.9895 -0.0435 -0.0574   1.9892 -0.0556 -0.0583
H2 2.0995 -0.8114 -0.8360   2.0942 -0.8068 -0.8537
H3 2.6910 0.7671 -0.2795   2.6961 0.7551 -0.2626
H4 2.3284 -0.5131 0.8840   2.3248 -0.5480 0.8725
C5 0.5820 0.4458 0.0360   0.5849 0.4410 0.0458
H6 0.4039 1.4870 0.2994   0.4138 1.4774 0.3320
C7 -0.5708 -0.5055 0.0792   -0.5742 -0.5033 0.0681
H8 -0.5527 -1.0736 1.0295   -0.5600 -1.0923 1.0056
H9 -0.4444 -1.2703 -0.7036   -0.4528 -1.2515 -0.7314
C10 -1.9418 0.1676 -0.0699   -1.9406 0.1821 -0.0661
H11 -2.1054 0.9050 0.7245   -2.0994 0.9029 0.7443
H12 -2.0205 0.6892 -1.0301   -2.0157 0.7252 -1.0146
H13 -2.7532 -0.5659 -0.0161   -2.7570 -0.5470 -0.0285
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 C7 H8 H9 C10 H11 H12 H13
C1 1.0991 1.0948 1.1052 1.4931 2.2325 2.6053 2.9504 2.8012 3.9370 4.2755 4.1908 4.7716
H2 1.0991 1.7752 1.7606 2.1550 3.0736 2.8393 3.2532 2.5884 4.2282 4.8024 4.3890 4.9277
H3 1.0948 1.7752 1.7675 2.1566 2.4666 3.5196 3.9526 3.7632 4.6761 4.9023 4.7715 5.6112
H4 1.1052 1.7606 1.7675 2.1653 2.8365 3.0088 2.9387 3.2837 4.4280 4.6578 4.9012 5.1610
C5 1.4931 2.1550 2.1566 2.1653 1.0887 1.4952 2.1407 2.1320 2.5412 2.8119 2.8229 3.4856
H6 2.2325 3.0736 2.4666 2.8365 1.0887 2.2291 2.8293 3.0543 2.7166 2.6108 2.8778 3.7791
C7 2.6053 2.8393 3.5196 3.0088 1.4952 2.2291 1.1073 1.1017 1.5345 2.1820 2.1816 2.1853
H8 2.9504 3.2532 3.9526 2.9387 2.1407 2.8293 1.1073 1.7476 2.1630 2.5336 3.0828 2.4887
H9 2.8012 2.5884 3.7632 3.2837 2.1320 3.0543 1.1017 1.7476 2.1705 3.0871 2.5358 2.5099
C10 3.9370 4.2282 4.6761 4.4280 2.5412 2.7166 1.5345 2.1630 2.1705 1.0962 1.0956 1.0951
H11 4.2755 4.8024 4.9023 4.6578 2.8119 2.6108 2.1820 2.5336 3.0871 1.0962 1.7698 1.7697
H12 4.1908 4.3890 4.7715 4.9012 2.8229 2.8778 2.1816 3.0828 2.5358 1.0956 1.7698 1.7721
H13 4.7716 4.9277 5.6112 5.1610 3.4856 3.7791 2.1853 2.4887 2.5099 1.0951 1.7697 1.7721
Maximum atom distance is 5.6112Å 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 121.342 C5 C7 C10 114.014
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 118.863 H2 C1 H3 108.026
H2 C1 H4 106.018 H2 C1 C5 111.568
H3 C1 H4 106.915 H3 C1 C5 111.967
H4 C1 C5 112.023 C5 C7 H8 109.789
C5 C7 H9 109.435 H6 C5 C7 118.387
C7 C10 H11 110.981 C7 C10 H12 110.986
C7 C10 H13 111.313 H8 C7 H9 104.579
H8 C7 C10 108.846 H9 C7 C10 109.752
H11 C10 H12 107.704 H11 C10 H13 107.720
H12 C10 H13 107.981

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