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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/6-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.9931 -0.0417 -0.0640   1.9933 0.0305 -0.0632
H2 2.0933 -0.8087 -0.8464   2.0985 0.8184 -0.8240
H3 2.6882 0.7723 -0.2985   2.6832 -0.7811 -0.3204
H4 2.3529 -0.5109 0.8711   2.3562 0.4712 0.8845
C5 0.5827 0.4433 0.0516   0.5799 -0.4484 0.0391
H6 0.4020 1.4855 0.3109   0.3924 -1.4962 0.2693
C7 -0.5734 -0.5109 0.0861   -0.5701 0.5120 0.1004
H8 -0.5701 -1.0814 1.0367   -0.5631 1.0558 1.0665
H9 -0.4438 -1.2754 -0.6985   -0.4356 1.2972 -0.6627
C10 -1.9435 0.1713 -0.0772   -1.9445 -0.1565 -0.0816
H11 -2.1096 0.9094 0.7173   -2.1155 -0.9154 0.6921
H12 -2.0070 0.6949 -1.0382   -2.0114 -0.6527 -1.0568
H13 -2.7599 -0.5582 -0.0331   -2.7562 0.5768 -0.0170
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 C7 H8 H9 C10 H11 H12 H13
C1 1.1002 1.0957 1.1063 1.4959 2.2371 2.6134 2.9771 2.8042 3.9424 4.2834 4.1824 4.7811
H2 1.1002 1.7758 1.7624 2.1577 3.0762 2.8407 3.2733 2.5839 4.2246 4.8022 4.3715 4.9272
H3 1.0957 1.7758 1.7683 2.1596 2.4712 3.5260 3.9794 3.7634 4.6758 4.9061 4.7537 5.6145
H4 1.1063 1.7624 1.7683 2.1715 2.8470 3.0298 2.9828 3.2970 4.4523 4.6856 4.9100 5.1923
C5 1.4959 2.1577 2.1596 2.1715 1.0891 1.4994 2.1505 2.1379 2.5441 2.8123 2.8209 3.4905
H6 2.2371 3.0762 2.4712 2.8470 1.0891 2.2333 2.8392 3.0589 2.7164 2.6087 2.8720 3.7806
C7 2.6134 2.8407 3.5260 3.0298 1.4994 2.2333 1.1087 1.1031 1.5392 2.1853 2.1847 2.1902
H8 2.9771 3.2733 3.9794 2.9828 2.1505 2.8392 1.1087 1.7506 2.1671 2.5369 3.0863 2.4926
H9 2.8042 2.5839 3.7634 3.2970 2.1379 3.0589 1.1031 1.7506 2.1744 3.0908 2.5379 2.5142
C10 3.9424 4.2246 4.6758 4.4523 2.5441 2.7164 1.5392 2.1671 2.1744 1.0971 1.0962 1.0958
H11 4.2834 4.8022 4.9061 4.6856 2.8123 2.6087 2.1853 2.5369 3.0908 1.0971 1.7715 1.7720
H12 4.1824 4.3715 4.7537 4.9100 2.8209 2.8720 2.1847 3.0863 2.5379 1.0962 1.7715 1.7741
H13 4.7811 4.9272 5.6145 5.1923 3.4905 3.7806 2.1902 2.4926 2.5142 1.0958 1.7720 1.7741
Maximum atom distance is 5.6145Å 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 121.494 C5 C7 C10 113.694
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 119.022 H2 C1 H3 107.934
H2 C1 H4 106.009 H2 C1 C5 111.520
H3 C1 H4 106.833 H3 C1 C5 111.950
H4 C1 C5 112.259 C5 C7 H8 110.178
C5 C7 H9 109.520 H6 C5 C7 118.394
C7 C10 H11 110.865 C7 C10 H12 110.869
C7 C10 H13 111.338 H8 C7 H9 104.644
H8 C7 C10 108.762 H9 C7 C10 109.648
H11 C10 H12 107.740 H11 C10 H13 107.815
H12 C10 H13 108.068

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