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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

PBEPBE/6-311G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9989   0.9989 0.0000 0.0000
C2 0.0000 1.2215 0.2526   0.2526 1.2215 0.0000
C3 0.0000 1.2149 -1.1359   -1.1359 1.2149 0.0000
C4 0.0000 0.0000 -1.8438   -1.8438 0.0000 0.0000
C5 0.0000 -1.2149 -1.1359   -1.1359 -1.2149 -0.0000
C6 0.0000 -1.2215 0.2526   0.2526 -1.2215 -0.0000
C7 0.0000 0.0000 2.4058   2.4058 0.0000 0.0000
H8 0.0000 2.1691 0.7980   0.7980 2.1691 0.0000
H9 0.0000 2.1614 -1.6823   -1.6823 2.1614 0.0000
H10 0.0000 0.0000 -2.9357   -2.9357 0.0000 0.0000
H11 0.0000 -2.1614 -1.6823   -1.6823 -2.1614 -0.0000
H12 0.0000 -2.1691 0.7980   0.7980 -2.1691 -0.0000
H13 0.0000 0.9346 2.9689   2.9689 0.9346 0.0000
H14 0.0000 -0.9346 2.9689   2.9689 -0.9346 -0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14
C1 1.4314 2.4563 2.8426 2.4563 1.4314 1.4070 2.1784 3.4439 3.9346 3.4439 2.1784 2.1804 2.1804
C2 1.4314 1.3885 2.4263 2.8043 2.4429 2.4755 1.0934 2.1512 3.4143 3.8972 3.4342 2.7313 3.4679
C3 2.4563 1.3885 1.4061 2.4298 2.8043 3.7443 2.1565 1.0929 2.1715 3.4202 3.8977 4.1143 4.6335
C4 2.8426 2.4263 1.4061 1.4061 2.4263 4.2496 3.4182 2.1674 1.0920 2.1674 3.4182 4.9025 4.9025
C5 2.4563 2.8043 2.4298 1.4061 1.3885 3.7443 3.8977 3.4202 2.1715 1.0929 2.1565 4.6335 4.1143
C6 1.4314 2.4429 2.8043 2.4263 1.3885 2.4755 3.4342 3.8972 3.4143 2.1512 1.0934 3.4679 2.7313
C7 1.4070 2.4755 3.7443 4.2496 3.7443 2.4755 2.7001 4.6243 5.3416 4.6243 2.7001 1.0911 1.0911
H8 2.1784 1.0934 2.1565 3.4182 3.8977 3.4342 2.7001 2.4803 4.3181 4.9905 4.3383 2.4974 3.7876
H9 3.4439 2.1512 1.0929 2.1674 3.4202 3.8972 4.6243 2.4803 2.4985 4.3228 4.9905 4.8102 5.5873
H10 3.9346 3.4143 2.1715 1.0920 2.1715 3.4143 5.3416 4.3181 2.4985 2.4985 4.3181 5.9781 5.9781
H11 3.4439 3.8972 3.4202 2.1674 1.0929 2.1512 4.6243 4.9905 4.3228 2.4985 2.4803 5.5873 4.8102
H12 2.1784 3.4342 3.8977 3.4182 2.1565 1.0934 2.7001 4.3383 4.9905 4.3181 2.4803 3.7876 2.4974
H13 2.1804 2.7313 4.1143 4.9025 4.6335 3.4679 1.0911 2.4974 4.8102 5.9781 5.5873 3.7876 1.8692
H14 2.1804 3.4679 4.6335 4.9025 4.1143 2.7313 1.0911 3.7876 5.5873 5.9781 4.8102 2.4974 1.8692
Maximum atom distance is 5.9781Å 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 121.151 C1 C6 C5 121.151
C2 C1 C6 117.157 C2 C1 C7 121.421
C2 C3 C4 120.497 C3 C4 C5 119.546
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 118.660 C1 C6 H12 118.660
C1 C7 H13 121.066 C1 C7 H14 121.066
C2 C3 H9 119.728 C3 C2 H8 120.190
C3 C4 H10 120.227 C4 C3 H9 119.774
C4 C5 H11 119.774 C5 C4 H10 120.227
C5 C6 H12 120.190 C6 C5 H11 119.728
H13 C7 H14 117.867

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