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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 C6H5 (phenyl)
2A1 C2V
1910171554
InChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H INChIKey=CIUQDSCDWFSTQR-UHFFFAOYSA-N
LSDA/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3904 |
|
1.3904 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2211 |
0.7701 |
|
0.7701 |
0.0000 |
1.2211 |
| C3 |
0.0000 |
-1.2211 |
0.7701 |
|
0.7701 |
0.0000 |
-1.2211 |
| C4 |
0.0000 |
1.2087 |
-0.6294 |
|
-0.6294 |
0.0000 |
1.2087 |
| C5 |
0.0000 |
-1.2087 |
-0.6294 |
|
-0.6294 |
0.0000 |
-1.2087 |
| C6 |
0.0000 |
0.0000 |
-1.3176 |
|
-1.3176 |
0.0000 |
0.0000 |
| H7 |
0.0000 |
2.1683 |
1.3232 |
|
1.3232 |
0.0000 |
2.1683 |
| H8 |
0.0000 |
-2.1683 |
1.3232 |
|
1.3232 |
0.0000 |
-2.1683 |
| H9 |
0.0000 |
2.1582 |
-1.1791 |
|
-1.1791 |
0.0000 |
2.1582 |
| H10 |
0.0000 |
-2.1582 |
-1.1791 |
|
-1.1791 |
0.0000 |
-2.1582 |
| H11 |
0.0000 |
0.0000 |
-2.4133 |
|
-2.4133 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.3696 |
1.3696 |
2.3538 |
2.3538 |
2.7080 |
2.1694 |
2.1694 |
3.3556 |
3.3556 |
3.8037 |
| C2 |
1.3696 |
| 2.4421 |
1.3996 |
2.8040 |
2.4186 |
1.0969 |
3.4342 |
2.1628 |
3.9012 |
3.4096 |
| C3 |
1.3696 |
2.4421 |
| 2.8040 |
1.3996 |
2.4186 |
3.4342 |
1.0969 |
3.9012 |
2.1628 |
3.4096 |
| C4 |
2.3538 |
1.3996 |
2.8040 |
| 2.4174 |
1.3909 |
2.1757 |
3.9009 |
1.0972 |
3.4115 |
2.1548 |
| C5 |
2.3538 |
2.8040 |
1.3996 |
2.4174 |
|
1.3909 |
3.9009 |
2.1757 |
3.4115 |
1.0972 |
2.1548 |
| C6 |
2.7080 |
2.4186 |
2.4186 |
1.3909 |
1.3909 |
| 3.4170 |
3.4170 |
2.1627 |
2.1627 |
1.0957 |
| H7 |
2.1694 |
1.0969 |
3.4342 |
2.1757 |
3.9009 |
3.4170 |
| 4.3367 |
2.5024 |
4.9981 |
4.3201 |
| H8 |
2.1694 |
3.4342 |
1.0969 |
3.9009 |
2.1757 |
3.4170 |
4.3367 |
| 4.9981 |
2.5024 |
4.3201 |
| H9 |
3.3556 |
2.1628 |
3.9012 |
1.0972 |
3.4115 |
2.1627 |
2.5024 |
4.9981 |
| 4.3164 |
2.4862 |
| H10 |
3.3556 |
3.9012 |
2.1628 |
3.4115 |
1.0972 |
2.1627 |
4.9981 |
2.5024 |
4.3164 |
| 2.4862 |
| H11 |
3.8037 |
3.4096 |
3.4096 |
2.1548 |
2.1548 |
1.0957 |
4.3201 |
4.3201 |
2.4862 |
2.4862 |
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Maximum atom distance is 4.9981Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
116.421 |
|
C1 |
C3 |
C5 |
116.421 |
|
C2 |
C1 |
C3 |
126.145 |
|
C2 |
C4 |
C6 |
120.162 |
|
C3 |
C5 |
C6 |
120.162 |
|
C4 |
C6 |
C5 |
120.688 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
122.794 |
|
C1 |
C3 |
H8 |
122.794 |
|
C2 |
C4 |
H9 |
119.562 |
|
C3 |
C5 |
H10 |
119.562 |
|
C4 |
C2 |
H7 |
120.785 |
|
C4 |
C6 |
H11 |
119.656 |
|
C5 |
C3 |
H8 |
120.785 |
|
C5 |
C6 |
H11 |
119.656 |
|
C6 |
C4 |
H9 |
120.276 |
|
C6 |
C5 |
H10 |
120.276 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.