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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 C6H5CN (phenyl cyanide)
1A1 C2V
1910171554
InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H INChIKey=JFDZBHWFFUWGJE-UHFFFAOYSA-N
CID/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
3.1876 |
|
3.1876 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
2.0381 |
|
2.0381 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
0.0000 |
0.5984 |
|
0.5984 |
0.0000 |
0.0000 |
| C4 |
0.0000 |
1.2084 |
-0.0909 |
|
-0.0909 |
1.2084 |
0.0000 |
| C5 |
0.0000 |
-1.2084 |
-0.0909 |
|
-0.0909 |
-1.2084 |
0.0000 |
| C6 |
0.0000 |
1.2027 |
-1.4744 |
|
-1.4744 |
1.2027 |
0.0000 |
| C7 |
0.0000 |
-1.2027 |
-1.4744 |
|
-1.4744 |
-1.2027 |
0.0000 |
| C8 |
0.0000 |
0.0000 |
-2.1651 |
|
-2.1651 |
0.0000 |
0.0000 |
| H9 |
0.0000 |
2.1374 |
0.4565 |
|
0.4565 |
2.1374 |
0.0000 |
| H10 |
0.0000 |
-2.1374 |
0.4565 |
|
0.4565 |
-2.1374 |
0.0000 |
| H11 |
0.0000 |
2.1370 |
-2.0134 |
|
-2.0134 |
2.1370 |
0.0000 |
| H12 |
0.0000 |
-2.1370 |
-2.0134 |
|
-2.0134 |
-2.1370 |
0.0000 |
| H13 |
0.0000 |
0.0000 |
-3.2441 |
|
-3.2441 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
|
1.1496 |
2.5892 |
3.4941 |
3.4941 |
4.8147 |
4.8147 |
5.3528 |
3.4681 |
3.4681 |
5.6229 |
5.6229 |
6.4318 |
| C2 |
1.1496 |
|
1.4397 |
2.4480 |
2.4480 |
3.7127 |
3.7127 |
4.2032 |
2.6590 |
2.6590 |
4.5805 |
4.5805 |
5.2822 |
| C3 |
2.5892 |
1.4397 |
|
1.3912 |
1.3912 |
2.3965 |
2.3965 |
2.7635 |
2.1422 |
2.1422 |
3.3746 |
3.3746 |
3.8425 |
| C4 |
3.4941 |
2.4480 |
1.3912 |
| 2.4169 |
1.3836 |
2.7799 |
2.4006 |
1.0783 |
3.3904 |
2.1350 |
3.8585 |
3.3769 |
| C5 |
3.4941 |
2.4480 |
1.3912 |
2.4169 |
| 2.7799 |
1.3836 |
2.4006 |
3.3904 |
1.0783 |
3.8585 |
2.1350 |
3.3769 |
| C6 |
4.8147 |
3.7127 |
2.3965 |
1.3836 |
2.7799 |
| 2.4054 |
1.3869 |
2.1453 |
3.8581 |
1.0786 |
3.3829 |
2.1397 |
| C7 |
4.8147 |
3.7127 |
2.3965 |
2.7799 |
1.3836 |
2.4054 |
|
1.3869 |
3.8581 |
2.1453 |
3.3829 |
1.0786 |
2.1397 |
| C8 |
5.3528 |
4.2032 |
2.7635 |
2.4006 |
2.4006 |
1.3869 |
1.3869 |
| 3.3825 |
3.3825 |
2.1424 |
2.1424 |
1.0790 |
| H9 |
3.4681 |
2.6590 |
2.1422 |
1.0783 |
3.3904 |
2.1453 |
3.8581 |
3.3825 |
| 4.2749 |
2.4699 |
4.9367 |
4.2735 |
| H10 |
3.4681 |
2.6590 |
2.1422 |
3.3904 |
1.0783 |
3.8581 |
2.1453 |
3.3825 |
4.2749 |
| 4.9367 |
2.4699 |
4.2735 |
| H11 |
5.6229 |
4.5805 |
3.3746 |
2.1350 |
3.8585 |
1.0786 |
3.3829 |
2.1424 |
2.4699 |
4.9367 |
| 4.2739 |
2.4660 |
| H12 |
5.6229 |
4.5805 |
3.3746 |
3.8585 |
2.1350 |
3.3829 |
1.0786 |
2.1424 |
4.9367 |
2.4699 |
4.2739 |
| 2.4660 |
| H13 |
6.4318 |
5.2822 |
3.8425 |
3.3769 |
3.3769 |
2.1397 |
2.1397 |
1.0790 |
4.2735 |
4.2735 |
2.4660 |
2.4660 |
|
Maximum atom distance is 6.4318Å
between atoms N1 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
180.000 |
|
C2 |
C3 |
C4 |
119.699 |
|
C2 |
C3 |
C5 |
119.699 |
|
C3 |
C4 |
C6 |
119.461 |
|
C3 |
C5 |
C7 |
119.461 |
|
C4 |
C3 |
C5 |
120.602 |
|
C4 |
C6 |
C8 |
120.106 |
|
C5 |
C7 |
C8 |
120.106 |
|
C6 |
C8 |
C7 |
120.263 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C4 |
H9 |
119.796 |
|
C3 |
C5 |
H10 |
119.796 |
|
C4 |
C6 |
H11 |
119.742 |
|
C5 |
C7 |
H12 |
119.742 |
|
C6 |
C4 |
H9 |
120.743 |
|
C6 |
C8 |
H13 |
119.869 |
|
C7 |
C5 |
H10 |
120.743 |
|
C7 |
C8 |
H13 |
119.869 |
|
C8 |
C6 |
H11 |
120.152 |
|
C8 |
C7 |
H12 |
120.152 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.