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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

B3LYP/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9920   0.9920 0.0000 0.0000
C2 0.0000 1.2136 0.2506   0.2506 1.2136 0.0000
C3 0.0000 1.2070 -1.1289   -1.1289 1.2070 0.0000
C4 0.0000 0.0000 -1.8321   -1.8321 0.0000 0.0000
C5 0.0000 -1.2070 -1.1289   -1.1289 -1.2070 0.0000
C6 0.0000 -1.2136 0.2506   0.2506 -1.2136 0.0000
C7 0.0000 0.0000 2.3924   2.3924 0.0000 0.0000
H8 0.0000 2.1527 0.7891   0.7891 2.1527 0.0000
H9 0.0000 2.1442 -1.6700   -1.6700 2.1442 0.0000
H10 0.0000 0.0000 -2.9134   -2.9134 0.0000 0.0000
H11 0.0000 -2.1442 -1.6700   -1.6700 -2.1442 0.0000
H12 0.0000 -2.1527 0.7891   0.7891 -2.1527 0.0000
H13 0.0000 0.9251 2.9506   2.9506 0.9251 0.0000
H14 0.0000 -0.9251 2.9506   2.9506 -0.9251 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14
C1 1.4221 2.4403 2.8241 2.4403 1.4221 1.4004 2.1623 3.4182 3.9054 3.4182 2.1623 2.1660 2.1660
C2 1.4221 1.3795 2.4105 2.7861 2.4272 2.4617 1.0826 2.1342 3.3888 3.8683 3.4091 2.7154 3.4444
C3 2.4403 1.3795 1.3969 2.4140 2.7861 3.7224 2.1384 1.0822 2.1544 3.3946 3.8686 4.0892 4.6030
C4 2.8241 2.4105 1.3969 1.3969 2.4105 4.2245 3.3918 2.1503 1.0813 2.1503 3.3918 4.8713 4.8713
C5 2.4403 2.7861 2.4140 1.3969 1.3795 3.7224 3.8686 3.3946 2.1544 1.0822 2.1384 4.6030 4.0892
C6 1.4221 2.4272 2.7861 2.4105 1.3795 2.4617 3.4091 3.8683 3.3888 2.1342 1.0826 3.4444 2.7154
C7 1.4004 2.4617 3.7224 4.2245 3.7224 2.4617 2.6842 4.5936 5.3058 4.5936 2.6842 1.0804 1.0804
H8 2.1623 1.0826 2.1384 3.3918 3.8686 3.4091 2.6842 2.4591 4.2828 4.9508 4.3054 2.4858 3.7609
H9 3.4182 2.1342 1.0822 2.1503 3.3946 3.8683 4.5936 2.4591 2.4787 4.2884 4.9508 4.7787 5.5471
H10 3.9054 3.3888 2.1544 1.0813 2.1544 3.3888 5.3058 4.2828 2.4787 2.4787 4.2828 5.9365 5.9365
H11 3.4182 3.8683 3.3946 2.1503 1.0822 2.1342 4.5936 4.9508 4.2884 2.4787 2.4591 5.5471 4.7787
H12 2.1623 3.4091 3.8686 3.3918 2.1384 1.0826 2.6842 4.3054 4.9508 4.2828 2.4591 3.7609 2.4858
H13 2.1660 2.7154 4.0892 4.8713 4.6030 3.4444 1.0804 2.4858 4.7787 5.9365 5.5471 3.7609 1.8501
H14 2.1660 3.4444 4.6030 4.8713 4.0892 2.7154 1.0804 3.7609 5.5471 5.9365 4.7787 2.4858 1.8501
Maximum atom distance is 5.9365Å 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 121.149 C1 C6 C5 121.149
C2 C1 C6 117.156 C2 C1 C7 121.422
C2 C3 C4 120.497 C3 C4 C5 119.550
C4 C5 C6 120.497 C5 C1 C7 150.355
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 118.749 C1 C6 H12 118.749
C1 C7 H13 121.108 C1 C7 H14 121.108
C2 C3 H9 119.730 C3 C2 H8 120.102
C3 C4 H10 120.225 C4 C3 H9 119.773
C4 C5 H11 119.773 C5 C4 H10 120.225
C5 C6 H12 120.102 C6 C5 H11 119.730
H13 C7 H14 117.785

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