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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

B3PW91/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.9817 -0.0432 -0.0664   -1.9819 -0.0283 -0.0675
H2 2.0770 -0.8508 -0.8139   -2.0825 -0.8185 -0.8328
H3 2.6791 0.7624 -0.3440   -2.6738 0.7879 -0.3272
H4 2.3518 -0.4682 0.8915   -2.3551 -0.4721 0.8806
C5 0.5797 0.4430 0.0420   -0.5767 0.4459 0.0518
H6 0.4065 1.4820 0.3453   -0.3966 1.4766 0.3782
C7 -0.5717 -0.5032 0.0912   0.5683 -0.5089 0.0800
H8 -0.5615 -1.0594 1.0560   0.5541 -1.0864 1.0322
H9 -0.4369 -1.2877 -0.6791   0.4284 -1.2752 -0.7075
C10 -1.9324 0.1674 -0.0806   1.9335 0.1561 -0.0767
H11 -2.1059 0.9197 0.7063   2.1119 0.8896 0.7268
H12 -2.0007 0.6825 -1.0521   2.0054 0.6923 -1.0365
H13 -2.7530 -0.5648 -0.0274   2.7491 -0.5826 -0.0398
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 C7 H8 H9 C10 H11 H12 H13
C1 1.1046 1.1011 1.1114 1.4878 2.2308 2.5993 2.9597 2.7881 3.9198 4.2700 4.1662 4.7635
H2 1.1046 1.7848 1.7692 2.1560 3.0945 2.8206 3.2406 2.5551 4.2012 4.7899 4.3630 4.9020
H3 1.1011 1.7848 1.7742 2.1583 2.4815 3.5155 3.9724 3.7449 4.6572 4.9015 4.7337 5.6008
H4 1.1114 1.7692 1.7742 2.1661 2.8081 3.0313 2.9772 3.3037 4.4388 4.6724 4.9036 5.1877
C5 1.4878 2.1560 2.1583 2.1661 1.0961 1.4911 2.1419 2.1328 2.5302 2.8073 2.8130 3.4824
H6 2.2308 3.0945 2.4815 2.8081 1.0961 2.2276 2.8108 3.0711 2.7166 2.5997 2.8959 3.7829
C7 2.5993 2.8206 3.5155 3.0313 1.4911 2.2276 1.1137 1.1077 1.5266 2.1810 2.1806 2.1854
H8 2.9597 3.2406 3.9724 2.9772 2.1419 2.8108 1.1137 1.7544 2.1624 2.5347 3.0903 2.4942
H9 2.7881 2.5551 3.7449 3.3037 2.1328 3.0711 1.1077 1.7544 2.1707 3.0948 2.5429 2.5123
C10 3.9198 4.2012 4.6572 4.4388 2.5302 2.7166 1.5266 2.1624 2.1707 1.1024 1.1018 1.1010
H11 4.2700 4.7899 4.9015 4.6724 2.8073 2.5997 2.1810 2.5347 3.0948 1.1024 1.7775 1.7779
H12 4.1662 4.3630 4.7337 4.9036 2.8130 2.8959 2.1806 3.0903 2.5429 1.1018 1.7775 1.7810
H13 4.7635 4.9020 5.6008 5.1877 3.4824 3.7829 2.1854 2.4942 2.5123 1.1010 1.7779 1.7810
Maximum atom distance is 5.6008Å 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 121.510 C5 C7 C10 113.943
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 118.609 H2 C1 H3 108.033
H2 C1 H4 105.955 H2 C1 C5 111.690
H3 C1 H4 106.630 H3 C1 C5 112.096
H4 C1 C5 112.085 C5 C7 H8 109.778
C5 C7 H9 109.423 H6 C5 C7 118.056
C7 C10 H11 111.085 C7 C10 H12 111.085
C7 C10 H13 111.517 H8 C7 H9 104.329
H8 C7 C10 108.966 H9 C7 C10 109.961
H11 C10 H12 107.490 H11 C10 H13 107.582
H12 C10 H13 107.898

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