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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
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 |
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Maximum atom distance is 5.9425Å
between atoms H10 and H13.
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 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.