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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

wB97X-D/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.9732 -0.0452 -0.0746   -1.9734 -0.0300 -0.0759
H2 2.0494 -0.8327 -0.8290   -2.0547 -0.7950 -0.8525
H3 2.6628 0.7541 -0.3455   -2.6577 0.7812 -0.3237
H4 2.3379 -0.4802 0.8663   -2.3412 -0.4895 0.8522
C5 0.5772 0.4456 0.0513   -0.5743 0.4477 0.0641
H6 0.4103 1.4664 0.3764   -0.4007 1.4577 0.4184
C7 -0.5674 -0.5020 0.1029   0.5641 -0.5085 0.0884
H8 -0.5653 -1.0318 1.0677   0.5583 -1.0658 1.0376
H9 -0.4255 -1.2843 -0.6507   0.4171 -1.2679 -0.6873
C10 -1.9254 0.1663 -0.0908   1.9265 0.1561 -0.0860
H11 -2.0958 0.9270 0.6726   2.1017 0.8935 0.6990
H12 -1.9833 0.6530 -1.0646   1.9877 0.6702 -1.0454
H13 -2.7357 -0.5598 -0.0263   2.7319 -0.5769 -0.0423
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 C7 H8 H9 C10 H11 H12 H13
C1 1.0932 1.0899 1.0990 1.4851 2.2206 2.5874 2.9534 2.7606 3.9044 4.2497 4.1377 4.7371
H2 1.0932 1.7686 1.7554 2.1393 3.0702 2.7974 3.2364 2.5221 4.1644 4.7470 4.3041 4.8596
H3 1.0899 1.7686 1.7600 2.1453 2.4703 3.4947 3.9506 3.7129 4.6328 4.8694 4.7025 5.5653
H4 1.0990 1.7554 1.7600 2.1498 2.7831 3.0041 2.9621 3.2534 4.4171 4.6557 4.8667 5.1522
C5 1.4851 2.1393 2.1453 2.1498 1.0843 1.4869 2.1263 2.1192 2.5222 2.7861 2.8007 3.4630
H6 2.2206 3.0702 2.4703 2.7831 1.0843 2.2148 2.7697 3.0529 2.7137 2.5805 2.9099 3.7636
C7 2.5874 2.7974 3.4947 3.0041 1.4869 2.2148 1.1007 1.0955 1.5259 2.1686 2.1683 2.1729
H8 2.9534 3.2364 3.9506 2.9621 2.1263 2.7697 1.1007 1.7425 2.1511 2.5170 3.0652 2.4759
H9 2.7606 2.5221 3.7129 3.2534 2.1192 3.0529 1.0955 1.7425 2.1605 3.0710 2.5201 2.5004
C10 3.9044 4.1644 4.6328 4.4171 2.5222 2.7137 1.5259 2.1511 2.1605 1.0911 1.0902 1.0899
H11 4.2497 4.7470 4.8694 4.6557 2.7861 2.5805 2.1686 2.5170 3.0710 1.0911 1.7623 1.7631
H12 4.1377 4.3041 4.7025 4.8667 2.8007 2.9099 2.1683 3.0652 2.5201 1.0902 1.7623 1.7649
H13 4.7371 4.8596 5.5653 5.1522 3.4630 3.7636 2.1729 2.4759 2.5004 1.0899 1.7631 1.7649
Maximum atom distance is 5.5653Å 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 121.061 C5 C7 C10 113.679
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 118.769 H2 C1 H3 108.220
H2 C1 H4 106.407 H2 C1 C5 111.236
H3 C1 H4 107.041 H3 C1 C5 111.935
H4 C1 C5 111.728 C5 C7 H8 109.616
C5 C7 H9 109.362 H6 C5 C7 118.107
C7 C10 H11 110.826 C7 C10 H12 110.860
C7 C10 H13 111.243 H8 C7 H9 105.008
H8 C7 C10 108.889 H9 C7 C10 109.925
H11 C10 H12 107.784 H11 C10 H13 107.881
H12 C10 H13 108.109

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