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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
B3PW91/cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
3.2081 |
|
3.2081 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
2.0438 |
|
2.0438 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
0.0000 |
0.6093 |
|
0.6093 |
0.0000 |
0.0000 |
| C4 |
0.0000 |
1.2168 |
-0.0909 |
|
-0.0909 |
1.2168 |
0.0000 |
| C5 |
0.0000 |
-1.2168 |
-0.0909 |
|
-0.0909 |
-1.2168 |
0.0000 |
| C6 |
0.0000 |
1.2102 |
-1.4833 |
|
-1.4833 |
1.2102 |
0.0000 |
| C7 |
0.0000 |
-1.2102 |
-1.4833 |
|
-1.4833 |
-1.2102 |
0.0000 |
| C8 |
0.0000 |
0.0000 |
-2.1800 |
|
-2.1800 |
0.0000 |
0.0000 |
| H9 |
0.0000 |
2.1572 |
0.4624 |
|
0.4624 |
2.1572 |
0.0000 |
| H10 |
0.0000 |
-2.1572 |
0.4624 |
|
0.4624 |
-2.1572 |
0.0000 |
| H11 |
0.0000 |
2.1565 |
-2.0283 |
|
-2.0283 |
2.1565 |
0.0000 |
| H12 |
0.0000 |
-2.1565 |
-2.0283 |
|
-2.0283 |
-2.1565 |
0.0000 |
| H13 |
0.0000 |
0.0000 |
-3.2723 |
|
-3.2723 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
|
1.1642 |
2.5988 |
3.5162 |
3.5162 |
4.8450 |
4.8450 |
5.3881 |
3.4917 |
3.4917 |
5.6630 |
5.6630 |
6.4804 |
| C2 |
1.1642 |
|
1.4346 |
2.4572 |
2.4572 |
3.7290 |
3.7290 |
4.2238 |
2.6748 |
2.6748 |
4.6079 |
4.6079 |
5.3161 |
| C3 |
2.5988 |
1.4346 |
|
1.4039 |
1.4039 |
2.4174 |
2.4174 |
2.7893 |
2.1622 |
2.1622 |
3.4069 |
3.4069 |
3.8816 |
| C4 |
3.5162 |
2.4572 |
1.4039 |
| 2.4336 |
1.3925 |
2.7981 |
2.4177 |
1.0911 |
3.4191 |
2.1533 |
3.8901 |
3.4062 |
| C5 |
3.5162 |
2.4572 |
1.4039 |
2.4336 |
| 2.7981 |
1.3925 |
2.4177 |
3.4191 |
1.0911 |
3.8901 |
2.1533 |
3.4062 |
| C6 |
4.8450 |
3.7290 |
2.4174 |
1.3925 |
2.7981 |
| 2.4205 |
1.3964 |
2.1640 |
3.8892 |
1.0919 |
3.4105 |
2.1599 |
| C7 |
4.8450 |
3.7290 |
2.4174 |
2.7981 |
1.3925 |
2.4205 |
|
1.3964 |
3.8892 |
2.1640 |
3.4105 |
1.0919 |
2.1599 |
| C8 |
5.3881 |
4.2238 |
2.7893 |
2.4177 |
2.4177 |
1.3964 |
1.3964 |
| 3.4112 |
3.4112 |
2.1618 |
2.1618 |
1.0923 |
| H9 |
3.4917 |
2.6748 |
2.1622 |
1.0911 |
3.4191 |
2.1640 |
3.8892 |
3.4112 |
| 4.3144 |
2.4907 |
4.9811 |
4.3130 |
| H10 |
3.4917 |
2.6748 |
2.1622 |
3.4191 |
1.0911 |
3.8892 |
2.1640 |
3.4112 |
4.3144 |
| 4.9811 |
2.4907 |
4.3130 |
| H11 |
5.6630 |
4.6079 |
3.4069 |
2.1533 |
3.8901 |
1.0919 |
3.4105 |
2.1618 |
2.4907 |
4.9811 |
| 4.3130 |
2.4896 |
| H12 |
5.6630 |
4.6079 |
3.4069 |
3.8901 |
2.1533 |
3.4105 |
1.0919 |
2.1618 |
4.9811 |
2.4907 |
4.3130 |
| 2.4896 |
| H13 |
6.4804 |
5.3161 |
3.8816 |
3.4062 |
3.4062 |
2.1599 |
2.1599 |
1.0923 |
4.3130 |
4.3130 |
2.4896 |
2.4896 |
|
Maximum atom distance is 6.4804Å
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 |
119.916 |
|
C2 |
C3 |
C5 |
119.916 |
|
C3 |
C4 |
C6 |
119.645 |
|
C3 |
C5 |
C7 |
119.645 |
|
C4 |
C3 |
C5 |
120.168 |
|
C4 |
C6 |
C8 |
120.197 |
|
C5 |
C7 |
C8 |
120.197 |
|
C6 |
C8 |
C7 |
120.147 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C4 |
H9 |
119.614 |
|
C3 |
C5 |
H10 |
119.614 |
|
C4 |
C6 |
H11 |
119.669 |
|
C5 |
C7 |
H12 |
119.669 |
|
C6 |
C4 |
H9 |
120.741 |
|
C6 |
C8 |
H13 |
119.926 |
|
C7 |
C5 |
H10 |
120.741 |
|
C7 |
C8 |
H13 |
119.926 |
|
C8 |
C6 |
H11 |
120.135 |
|
C8 |
C7 |
H12 |
120.135 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.