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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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.
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 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.