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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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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
B3LYP/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 |
0.9920 |
|
0.9920 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2136 |
0.2506 |
|
0.2506 |
1.2136 |
0.0000 |
| C3 |
0.0000 |
1.2070 |
-1.1289 |
|
-1.1289 |
1.2070 |
0.0000 |
| C4 |
0.0000 |
0.0000 |
-1.8321 |
|
-1.8321 |
0.0000 |
0.0000 |
| C5 |
0.0000 |
-1.2070 |
-1.1289 |
|
-1.1289 |
-1.2070 |
0.0000 |
| C6 |
0.0000 |
-1.2136 |
0.2506 |
|
0.2506 |
-1.2136 |
0.0000 |
| C7 |
0.0000 |
0.0000 |
2.3924 |
|
2.3924 |
0.0000 |
0.0000 |
| H8 |
0.0000 |
2.1527 |
0.7891 |
|
0.7891 |
2.1527 |
0.0000 |
| H9 |
0.0000 |
2.1442 |
-1.6700 |
|
-1.6700 |
2.1442 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.9134 |
|
-2.9134 |
0.0000 |
0.0000 |
| H11 |
0.0000 |
-2.1442 |
-1.6700 |
|
-1.6700 |
-2.1442 |
0.0000 |
| H12 |
0.0000 |
-2.1527 |
0.7891 |
|
0.7891 |
-2.1527 |
0.0000 |
| H13 |
0.0000 |
0.9251 |
2.9506 |
|
2.9506 |
0.9251 |
0.0000 |
| H14 |
0.0000 |
-0.9251 |
2.9506 |
|
2.9506 |
-0.9251 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.4221 |
2.4403 |
2.8241 |
2.4403 |
1.4221 |
1.4004 |
2.1623 |
3.4182 |
3.9054 |
3.4182 |
2.1623 |
2.1660 |
2.1660 |
| C2 |
1.4221 |
|
1.3795 |
2.4105 |
2.7861 |
2.4272 |
2.4617 |
1.0826 |
2.1342 |
3.3888 |
3.8683 |
3.4091 |
2.7154 |
3.4444 |
| C3 |
2.4403 |
1.3795 |
|
1.3969 |
2.4140 |
2.7861 |
3.7224 |
2.1384 |
1.0822 |
2.1544 |
3.3946 |
3.8686 |
4.0892 |
4.6030 |
| C4 |
2.8241 |
2.4105 |
1.3969 |
|
1.3969 |
2.4105 |
4.2245 |
3.3918 |
2.1503 |
1.0813 |
2.1503 |
3.3918 |
4.8713 |
4.8713 |
| C5 |
2.4403 |
2.7861 |
2.4140 |
1.3969 |
|
1.3795 |
3.7224 |
3.8686 |
3.3946 |
2.1544 |
1.0822 |
2.1384 |
4.6030 |
4.0892 |
| C6 |
1.4221 |
2.4272 |
2.7861 |
2.4105 |
1.3795 |
| 2.4617 |
3.4091 |
3.8683 |
3.3888 |
2.1342 |
1.0826 |
3.4444 |
2.7154 |
| C7 |
1.4004 |
2.4617 |
3.7224 |
4.2245 |
3.7224 |
2.4617 |
| 2.6842 |
4.5936 |
5.3058 |
4.5936 |
2.6842 |
1.0804 |
1.0804 |
| H8 |
2.1623 |
1.0826 |
2.1384 |
3.3918 |
3.8686 |
3.4091 |
2.6842 |
| 2.4591 |
4.2828 |
4.9508 |
4.3054 |
2.4858 |
3.7609 |
| H9 |
3.4182 |
2.1342 |
1.0822 |
2.1503 |
3.3946 |
3.8683 |
4.5936 |
2.4591 |
| 2.4787 |
4.2884 |
4.9508 |
4.7787 |
5.5471 |
| H10 |
3.9054 |
3.3888 |
2.1544 |
1.0813 |
2.1544 |
3.3888 |
5.3058 |
4.2828 |
2.4787 |
| 2.4787 |
4.2828 |
5.9365 |
5.9365 |
| H11 |
3.4182 |
3.8683 |
3.3946 |
2.1503 |
1.0822 |
2.1342 |
4.5936 |
4.9508 |
4.2884 |
2.4787 |
| 2.4591 |
5.5471 |
4.7787 |
| H12 |
2.1623 |
3.4091 |
3.8686 |
3.3918 |
2.1384 |
1.0826 |
2.6842 |
4.3054 |
4.9508 |
4.2828 |
2.4591 |
| 3.7609 |
2.4858 |
| H13 |
2.1660 |
2.7154 |
4.0892 |
4.8713 |
4.6030 |
3.4444 |
1.0804 |
2.4858 |
4.7787 |
5.9365 |
5.5471 |
3.7609 |
| 1.8501 |
| H14 |
2.1660 |
3.4444 |
4.6030 |
4.8713 |
4.0892 |
2.7154 |
1.0804 |
3.7609 |
5.5471 |
5.9365 |
4.7787 |
2.4858 |
1.8501 |
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Maximum atom distance is 5.9365Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
121.149 |
|
C1 |
C6 |
C5 |
121.149 |
|
C2 |
C1 |
C6 |
117.156 |
|
C2 |
C1 |
C7 |
121.422 |
|
C2 |
C3 |
C4 |
120.497 |
|
C3 |
C4 |
C5 |
119.550 |
|
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 |
118.749 |
|
C1 |
C6 |
H12 |
118.749 |
|
C1 |
C7 |
H13 |
121.108 |
|
C1 |
C7 |
H14 |
121.108 |
|
C2 |
C3 |
H9 |
119.730 |
|
C3 |
C2 |
H8 |
120.102 |
|
C3 |
C4 |
H10 |
120.225 |
|
C4 |
C3 |
H9 |
119.773 |
|
C4 |
C5 |
H11 |
119.773 |
|
C5 |
C4 |
H10 |
120.225 |
|
C5 |
C6 |
H12 |
120.102 |
|
C6 |
C5 |
H11 |
119.730 |
|
H13 |
C7 |
H14 |
117.785 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.