return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

TPSSh/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 0.9907   0.9907 0.0000 0.0000
C2 0.0000 1.2144 0.2515   0.2515 1.2144 0.0000
C3 0.0000 1.2081 -1.1300   -1.1300 1.2081 0.0000
C4 0.0000 0.0000 -1.8331   -1.8331 0.0000 0.0000
C5 0.0000 -1.2081 -1.1300   -1.1300 -1.2081 -0.0000
C6 0.0000 -1.2144 0.2515   0.2515 -1.2144 -0.0000
C7 0.0000 0.0000 2.3944   2.3944 0.0000 0.0000
H8 0.0000 2.1548 0.7909   0.7909 2.1548 0.0000
H9 0.0000 2.1467 -1.6715   -1.6715 2.1467 0.0000
H10 0.0000 0.0000 -2.9162   -2.9162 0.0000 0.0000
H11 0.0000 -2.1467 -1.6715   -1.6715 -2.1467 -0.0000
H12 0.0000 -2.1548 0.7909   0.7909 -2.1548 -0.0000
H13 0.0000 0.9271 2.9536   2.9536 0.9271 0.0000
H14 0.0000 -0.9271 2.9536   2.9536 -0.9271 -0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14
C1 1.4217 2.4406 2.8238 2.4406 1.4217 1.4037 2.1640 3.4199 3.9069 3.4199 2.1640 2.1708 2.1708
C2 1.4217 1.3815 2.4125 2.7887 2.4288 2.4630 1.0841 2.1371 3.3925 3.8723 3.4121 2.7173 3.4478
C3 2.4406 1.3815 1.3978 2.4161 2.7887 3.7256 2.1415 1.0837 2.1564 3.3982 3.8728 4.0932 4.6081
C4 2.8238 2.4125 1.3978 1.3978 2.4125 4.2275 3.3954 2.1528 1.0831 2.1528 3.3954 4.8756 4.8756
C5 2.4406 2.7887 2.4161 1.3978 1.3815 3.7256 3.8728 3.3982 2.1564 1.0837 2.1415 4.6081 4.0932
C6 1.4217 2.4288 2.7887 2.4125 1.3815 2.4630 3.4121 3.8723 3.3925 2.1371 1.0841 3.4478 2.7173
C7 1.4037 2.4630 3.7256 4.2275 3.7256 2.4630 2.6859 4.5978 5.3105 4.5978 2.6859 1.0827 1.0827
H8 2.1640 1.0841 2.1415 3.3954 3.8728 3.4121 2.6859 2.4625 4.2878 4.9564 4.3095 2.4868 3.7650
H9 3.4199 2.1371 1.0837 2.1528 3.3982 3.8723 4.5978 2.4625 2.4814 4.2934 4.9564 4.7832 5.5534
H10 3.9069 3.3925 2.1564 1.0831 2.1564 3.3925 5.3105 4.2878 2.4814 2.4814 4.2878 5.9425 5.9425
H11 3.4199 3.8723 3.3982 2.1528 1.0837 2.1371 4.5978 4.9564 4.2934 2.4814 2.4625 5.5534 4.7832
H12 2.1640 3.4121 3.8728 3.3954 2.1415 1.0841 2.6859 4.3095 4.9564 4.2878 2.4625 3.7650 2.4868
H13 2.1708 2.7173 4.0932 4.8756 4.6081 3.4478 1.0827 2.4868 4.7832 5.9425 5.5534 3.7650 1.8542
H14 2.1708 3.4478 4.6081 4.8756 4.0932 2.7173 1.0827 3.7650 5.5534 5.9425 4.7832 2.4868 1.8542
Maximum atom distance is 5.9425Å 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 121.066 C1 C6 C5 121.066
C2 C1 C6 117.343 C2 C1 C7 121.329
C2 C3 C4 120.463 C3 C4 C5 119.598
C4 C5 C6 120.463 C5 C1 C7 150.332
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 118.833 C1 C6 H12 118.833
C1 C7 H13 121.098 C1 C7 H14 121.098
C2 C3 H9 119.722 C3 C2 H8 120.101
C3 C4 H10 120.201 C4 C3 H9 119.815
C4 C5 H11 119.815 C5 C4 H10 120.201
C5 C6 H12 120.101 C6 C5 H11 119.722
H13 C7 H14 117.805

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