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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 C3H3N2 (imidazolyl radical)
2B1 C2V
1910171554
InChI=1S/C3H3N2/c1-2-5-3-4-1/h1-3H INChIKey=AODALHUPEBREOC-UHFFFAOYSA-N
MP2/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.0803 |
|
1.0803 |
0.0000 |
0.0000 |
| N2 |
0.0000 |
1.1639 |
0.3704 |
|
0.3704 |
0.0000 |
1.1639 |
| N3 |
0.0000 |
-1.1639 |
0.3704 |
|
0.3704 |
0.0000 |
-1.1639 |
| C4 |
0.0000 |
0.7174 |
-0.8653 |
|
-0.8653 |
0.0000 |
0.7174 |
| C5 |
0.0000 |
-0.7174 |
-0.8653 |
|
-0.8653 |
0.0000 |
-0.7174 |
| H6 |
0.0000 |
0.0000 |
2.1617 |
|
2.1617 |
0.0000 |
0.0000 |
| H7 |
0.0000 |
1.3779 |
-1.7222 |
|
-1.7222 |
0.0000 |
1.3779 |
| H8 |
0.0000 |
-1.3779 |
-1.7222 |
|
-1.7222 |
0.0000 |
-1.3779 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
| C1 |
|
1.3633 |
1.3633 |
2.0736 |
2.0736 |
1.0814 |
3.1229 |
3.1229 |
| N2 |
1.3633 |
| 2.3277 |
1.3139 |
2.2508 |
2.1362 |
2.1035 |
3.2923 |
| N3 |
1.3633 |
2.3277 |
| 2.2508 |
1.3139 |
2.1362 |
3.2923 |
2.1035 |
| C4 |
2.0736 |
1.3139 |
2.2508 |
|
1.4347 |
3.1109 |
1.0819 |
2.2637 |
| C5 |
2.0736 |
2.2508 |
1.3139 |
1.4347 |
| 3.1109 |
2.2637 |
1.0819 |
| H6 |
1.0814 |
2.1362 |
2.1362 |
3.1109 |
3.1109 |
| 4.1211 |
4.1211 |
| H7 |
3.1229 |
2.1035 |
3.2923 |
1.0819 |
2.2637 |
4.1211 |
| 2.7558 |
| H8 |
3.1229 |
3.2923 |
2.1035 |
2.2637 |
1.0819 |
4.1211 |
2.7558 |
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Maximum atom distance is 4.1211Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
C4 |
101.515 |
|
C1 |
N3 |
C5 |
101.515 |
|
N2 |
C1 |
N3 |
117.237 |
|
N2 |
C4 |
C5 |
109.866 |
|
N3 |
C5 |
C4 |
109.866 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H6 |
121.382 |
|
N2 |
C4 |
H7 |
122.507 |
|
N3 |
C1 |
H6 |
121.382 |
|
N3 |
C5 |
H8 |
122.507 |
|
C4 |
C5 |
H8 |
127.627 |
|
C5 |
C4 |
H7 |
127.627 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.