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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
MP2/Def2TZVPP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
3.2079 |
|
3.2079 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
2.0372 |
|
2.0372 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
0.0000 |
0.6053 |
|
0.6053 |
0.0000 |
0.0000 |
| C4 |
0.0000 |
1.2141 |
-0.0902 |
|
-0.0902 |
1.2141 |
0.0000 |
| C5 |
0.0000 |
-1.2141 |
-0.0902 |
|
-0.0902 |
-1.2141 |
0.0000 |
| C6 |
0.0000 |
1.2072 |
-1.4813 |
|
-1.4813 |
1.2072 |
0.0000 |
| C7 |
0.0000 |
-1.2072 |
-1.4813 |
|
-1.4813 |
-1.2072 |
0.0000 |
| C8 |
0.0000 |
0.0000 |
-2.1779 |
|
-2.1779 |
0.0000 |
0.0000 |
| H9 |
0.0000 |
2.1453 |
0.4577 |
|
0.4577 |
2.1453 |
0.0000 |
| H10 |
0.0000 |
-2.1453 |
0.4577 |
|
0.4577 |
-2.1453 |
0.0000 |
| H11 |
0.0000 |
2.1436 |
-2.0206 |
|
-2.0206 |
2.1436 |
0.0000 |
| H12 |
0.0000 |
-2.1436 |
-2.0206 |
|
-2.0206 |
-2.1436 |
0.0000 |
| H13 |
0.0000 |
0.0000 |
-3.2588 |
|
-3.2588 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
|
1.1707 |
2.6026 |
3.5145 |
3.5145 |
4.8421 |
4.8421 |
5.3859 |
3.4880 |
3.4880 |
5.6509 |
5.6509 |
6.4668 |
| C2 |
1.1707 |
|
1.4318 |
2.4495 |
2.4495 |
3.7198 |
3.7198 |
4.2151 |
2.6641 |
2.6641 |
4.5892 |
4.5892 |
5.2960 |
| C3 |
2.6026 |
1.4318 |
|
1.3993 |
1.3993 |
2.4107 |
2.4107 |
2.7833 |
2.1504 |
2.1504 |
3.3898 |
3.3898 |
3.8642 |
| C4 |
3.5145 |
2.4495 |
1.3993 |
| 2.4283 |
1.3911 |
2.7925 |
2.4151 |
1.0804 |
3.4038 |
2.1425 |
3.8731 |
3.3933 |
| C5 |
3.5145 |
2.4495 |
1.3993 |
2.4283 |
| 2.7925 |
1.3911 |
2.4151 |
3.4038 |
1.0804 |
3.8731 |
2.1425 |
3.3933 |
| C6 |
4.8421 |
3.7198 |
2.4107 |
1.3911 |
2.7925 |
| 2.4144 |
1.3938 |
2.1540 |
3.8728 |
1.0806 |
3.3939 |
2.1487 |
| C7 |
4.8421 |
3.7198 |
2.4107 |
2.7925 |
1.3911 |
2.4144 |
|
1.3938 |
3.8728 |
2.1540 |
3.3939 |
1.0806 |
2.1487 |
| C8 |
5.3859 |
4.2151 |
2.7833 |
2.4151 |
2.4151 |
1.3938 |
1.3938 |
| 3.3984 |
3.3984 |
2.1493 |
2.1493 |
1.0809 |
| H9 |
3.4880 |
2.6641 |
2.1504 |
1.0804 |
3.4038 |
2.1540 |
3.8728 |
3.3984 |
| 4.2906 |
2.4783 |
4.9534 |
4.2913 |
| H10 |
3.4880 |
2.6641 |
2.1504 |
3.4038 |
1.0804 |
3.8728 |
2.1540 |
3.3984 |
4.2906 |
| 4.9534 |
2.4783 |
4.2913 |
| H11 |
5.6509 |
4.5892 |
3.3898 |
2.1425 |
3.8731 |
1.0806 |
3.3939 |
2.1493 |
2.4783 |
4.9534 |
| 4.2871 |
2.4755 |
| H12 |
5.6509 |
4.5892 |
3.3898 |
3.8731 |
2.1425 |
3.3939 |
1.0806 |
2.1493 |
4.9534 |
2.4783 |
4.2871 |
| 2.4755 |
| H13 |
6.4668 |
5.2960 |
3.8642 |
3.3933 |
3.3933 |
2.1487 |
2.1487 |
1.0809 |
4.2913 |
4.2913 |
2.4755 |
2.4755 |
|
Maximum atom distance is 6.4668Å
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 |
119.808 |
|
C2 |
C3 |
C5 |
119.808 |
|
C3 |
C4 |
C6 |
119.521 |
|
C3 |
C5 |
C7 |
119.521 |
|
C4 |
C3 |
C5 |
120.385 |
|
C4 |
C6 |
C8 |
120.275 |
|
C5 |
C7 |
C8 |
120.275 |
|
C6 |
C8 |
C7 |
120.022 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C4 |
H9 |
119.721 |
|
C3 |
C5 |
H10 |
119.721 |
|
C4 |
C6 |
H11 |
119.654 |
|
C5 |
C7 |
H12 |
119.654 |
|
C6 |
C4 |
H9 |
120.758 |
|
C6 |
C8 |
H13 |
119.989 |
|
C7 |
C5 |
H10 |
120.758 |
|
C7 |
C8 |
H13 |
119.989 |
|
C8 |
C6 |
H11 |
120.071 |
|
C8 |
C7 |
H12 |
120.071 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.