|
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
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.
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.