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Geometry for C6H5CH2 (benzyl radical) 2B1 C2V

1910171554
InChI=1S/C7H7/c1-7-5-3-2-4-6-7/h2-6H,1H2 INChIKey=SLRMQYXOBQWXCR-UHFFFAOYSA-N

MP2/CEP-31G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.0078   1.0078 0.0000 0.0000
C2 0.0000 1.2471 0.2568   0.2568 1.2471 0.0000
C3 0.0000 1.2389 -1.1556   -1.1556 1.2389 0.0000
C4 0.0000 0.0000 -1.8765   -1.8765 0.0000 0.0000
C5 0.0000 -1.2389 -1.1556   -1.1556 -1.2389 -0.0000
C6 0.0000 -1.2471 0.2568   0.2568 -1.2471 -0.0000
C7 0.0000 0.0000 2.4545   2.4545 0.0000 0.0000
H8 0.0000 2.1980 0.8068   0.8068 2.1980 0.0000
H9 0.0000 2.1895 -1.7067   -1.7067 2.1895 0.0000
H10 0.0000 0.0000 -2.9749   -2.9749 0.0000 0.0000
H11 0.0000 -2.1895 -1.7067   -1.7067 -2.1895 -0.0000
H12 0.0000 -2.1980 0.8068   0.8068 -2.1980 -0.0000
H13 0.0000 0.9404 3.0228   3.0228 0.9404 0.0000
H14 0.0000 -0.9404 3.0228   3.0228 -0.9404 -0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14
C1 1.4558 2.4930 2.8843 2.4930 1.4558 1.4467 2.2072 3.4875 3.9827 3.4875 2.2072 2.2236 2.2236
C2 1.4558 1.4124 2.4710 2.8592 2.4943 2.5269 1.0985 2.1779 3.4640 3.9580 3.4888 2.7830 3.5265
C3 2.4930 1.4124 1.4333 2.4777 2.8592 3.8168 2.1843 1.0989 2.2010 3.4724 3.9577 4.1890 4.7125
C4 2.8843 2.4710 1.4333 1.4333 2.4710 4.3310 3.4686 2.1961 1.0984 2.1961 3.4686 4.9887 4.9887
C5 2.4930 2.8592 2.4777 1.4333 1.4124 3.8168 3.9577 3.4724 2.2010 1.0989 2.1843 4.7125 4.1890
C6 1.4558 2.4943 2.8592 2.4710 1.4124 2.5269 3.4888 3.9580 3.4640 2.1779 1.0985 3.5265 2.7830
C7 1.4467 2.5269 3.8168 4.3310 3.8168 2.5269 2.7470 4.7021 5.4294 4.7021 2.7470 1.0988 1.0988
H8 2.2072 1.0985 2.1843 3.4686 3.9577 3.4888 2.7470 2.5135 4.3741 5.0565 4.3961 2.5480 3.8419
H9 3.4875 2.1779 1.0989 2.1961 3.4724 3.9580 4.7021 2.5135 2.5303 4.3791 5.0565 4.8917 5.6714
H10 3.9827 3.4640 2.2010 1.0984 2.2010 3.4640 5.4294 4.3741 2.5303 2.5303 4.3741 6.0710 6.0710
H11 3.4875 3.9580 3.4724 2.1961 1.0989 2.1779 4.7021 5.0565 4.3791 2.5303 2.5135 5.6714 4.8917
H12 2.2072 3.4888 3.9577 3.4686 2.1843 1.0985 2.7470 4.3961 5.0565 4.3741 2.5135 3.8419 2.5480
H13 2.2236 2.7830 4.1890 4.9887 4.7125 3.5265 1.0988 2.5480 4.8917 6.0710 5.6714 3.8419 1.8808
H14 2.2236 3.5265 4.7125 4.9887 4.1890 2.7830 1.0988 3.8419 5.6714 6.0710 4.8917 2.5480 1.8808
Maximum atom distance is 6.0710Å between atoms H10 and H13.
picture of benzyl radical
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 120.721 C1 C6 C5 120.721
C2 C1 C6 117.887 C2 C1 C7 121.057
C2 C3 C4 120.530 C3 C4 C5 119.612
C4 C5 C6 120.530 C5 C1 C7 150.203
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 118.897 C1 C6 H12 118.897
C1 C7 H13 121.145 C1 C7 H14 121.145
C2 C3 H9 119.764 C3 C2 H8 120.382
C3 C4 H10 120.194 C4 C3 H9 119.706
C4 C5 H11 119.706 C5 C4 H10 120.194
C5 C6 H12 120.382 C6 C5 H11 119.764
H13 C7 H14 117.709

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