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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/3-21G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
3.1998 |
|
3.1998 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
2.0437 |
|
2.0437 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
0.0000 |
0.6072 |
|
0.6072 |
0.0000 |
0.0000 |
| C4 |
0.0000 |
1.2122 |
-0.0901 |
|
-0.0901 |
1.2122 |
0.0000 |
| C5 |
0.0000 |
-1.2122 |
-0.0901 |
|
-0.0901 |
-1.2122 |
0.0000 |
| C6 |
0.0000 |
1.2076 |
-1.4811 |
|
-1.4811 |
1.2076 |
0.0000 |
| C7 |
0.0000 |
-1.2076 |
-1.4811 |
|
-1.4811 |
-1.2076 |
0.0000 |
| C8 |
0.0000 |
0.0000 |
-2.1775 |
|
-2.1775 |
0.0000 |
0.0000 |
| H9 |
0.0000 |
2.1440 |
0.4559 |
|
0.4559 |
2.1440 |
0.0000 |
| H10 |
0.0000 |
-2.1440 |
0.4559 |
|
0.4559 |
-2.1440 |
0.0000 |
| H11 |
0.0000 |
2.1434 |
-2.0194 |
|
-2.0194 |
2.1434 |
0.0000 |
| H12 |
0.0000 |
-2.1434 |
-2.0194 |
|
-2.0194 |
-2.1434 |
0.0000 |
| H13 |
0.0000 |
0.0000 |
-3.2574 |
|
-3.2574 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
|
1.1560 |
2.5926 |
3.5061 |
3.5061 |
4.8341 |
4.8341 |
5.3773 |
3.4821 |
3.4821 |
5.6421 |
5.6421 |
6.4571 |
| C2 |
1.1560 |
|
1.4366 |
2.4541 |
2.4541 |
3.7260 |
3.7260 |
4.2212 |
2.6679 |
2.6679 |
4.5938 |
4.5938 |
5.3011 |
| C3 |
2.5926 |
1.4366 |
|
1.3985 |
1.3985 |
2.4123 |
2.4123 |
2.7847 |
2.1493 |
2.1493 |
3.3901 |
3.3901 |
3.8646 |
| C4 |
3.5061 |
2.4541 |
1.3985 |
| 2.4245 |
1.3910 |
2.7911 |
2.4139 |
1.0799 |
3.4003 |
2.1422 |
3.8707 |
3.3913 |
| C5 |
3.5061 |
2.4541 |
1.3985 |
2.4245 |
| 2.7911 |
1.3910 |
2.4139 |
3.4003 |
1.0799 |
3.8707 |
2.1422 |
3.3913 |
| C6 |
4.8341 |
3.7260 |
2.4123 |
1.3910 |
2.7911 |
| 2.4152 |
1.3940 |
2.1515 |
3.8710 |
1.0796 |
3.3940 |
2.1479 |
| C7 |
4.8341 |
3.7260 |
2.4123 |
2.7911 |
1.3910 |
2.4152 |
|
1.3940 |
3.8710 |
2.1515 |
3.3940 |
1.0796 |
2.1479 |
| C8 |
5.3773 |
4.2212 |
2.7847 |
2.4139 |
2.4139 |
1.3940 |
1.3940 |
| 3.3958 |
3.3958 |
2.1493 |
2.1493 |
1.0799 |
| H9 |
3.4821 |
2.6679 |
2.1493 |
1.0799 |
3.4003 |
2.1515 |
3.8710 |
3.3958 |
| 4.2879 |
2.4753 |
4.9506 |
4.2878 |
| H10 |
3.4821 |
2.6679 |
2.1493 |
3.4003 |
1.0799 |
3.8710 |
2.1515 |
3.3958 |
4.2879 |
| 4.9506 |
2.4753 |
4.2878 |
| H11 |
5.6421 |
4.5938 |
3.3901 |
2.1422 |
3.8707 |
1.0796 |
3.3940 |
2.1493 |
2.4753 |
4.9506 |
| 4.2869 |
2.4753 |
| H12 |
5.6421 |
4.5938 |
3.3901 |
3.8707 |
2.1422 |
3.3940 |
1.0796 |
2.1493 |
4.9506 |
2.4753 |
4.2869 |
| 2.4753 |
| H13 |
6.4571 |
5.3011 |
3.8646 |
3.3913 |
3.3913 |
2.1479 |
2.1479 |
1.0799 |
4.2878 |
4.2878 |
2.4753 |
2.4753 |
|
Maximum atom distance is 6.4571Å
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 |
119.908 |
|
C2 |
C3 |
C5 |
119.908 |
|
C3 |
C4 |
C6 |
119.716 |
|
C3 |
C5 |
C7 |
119.716 |
|
C4 |
C3 |
C5 |
120.184 |
|
C4 |
C6 |
C8 |
120.163 |
|
C5 |
C7 |
C8 |
120.163 |
|
C6 |
C8 |
C7 |
120.057 |
|
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 |
119.713 |
|
C5 |
C7 |
H12 |
119.713 |
|
C6 |
C4 |
H9 |
120.563 |
|
C6 |
C8 |
H13 |
119.971 |
|
C7 |
C5 |
H10 |
120.563 |
|
C7 |
C8 |
H13 |
119.971 |
|
C8 |
C6 |
H11 |
120.124 |
|
C8 |
C7 |
H12 |
120.124 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.