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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
PBEPBEultrafine/aug-cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.0983 |
|
1.0983 |
0.0000 |
0.0000 |
| N2 |
0.0000 |
1.1715 |
0.3733 |
|
0.3733 |
0.0000 |
1.1715 |
| N3 |
0.0000 |
-1.1715 |
0.3733 |
|
0.3733 |
0.0000 |
-1.1715 |
| C4 |
0.0000 |
0.7376 |
-0.8779 |
|
-0.8779 |
0.0000 |
0.7376 |
| C5 |
0.0000 |
-0.7376 |
-0.8779 |
|
-0.8779 |
0.0000 |
-0.7376 |
| H6 |
0.0000 |
0.0000 |
2.1873 |
|
2.1873 |
0.0000 |
0.0000 |
| H7 |
0.0000 |
1.4106 |
-1.7347 |
|
-1.7347 |
0.0000 |
1.4106 |
| H8 |
0.0000 |
-1.4106 |
-1.7347 |
|
-1.7347 |
0.0000 |
-1.4106 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
| C1 |
|
1.3777 |
1.3777 |
2.1093 |
2.1093 |
1.0890 |
3.1648 |
3.1648 |
| N2 |
1.3777 |
| 2.3430 |
1.3243 |
2.2826 |
2.1593 |
2.1216 |
3.3334 |
| N3 |
1.3777 |
2.3430 |
| 2.2826 |
1.3243 |
2.1593 |
3.3334 |
2.1216 |
| C4 |
2.1093 |
1.3243 |
2.2826 |
|
1.4753 |
3.1527 |
1.0895 |
2.3128 |
| C5 |
2.1093 |
2.2826 |
1.3243 |
1.4753 |
| 3.1527 |
2.3128 |
1.0895 |
| H6 |
1.0890 |
2.1593 |
2.1593 |
3.1527 |
3.1527 |
| 4.1679 |
4.1679 |
| H7 |
3.1648 |
2.1216 |
3.3334 |
1.0895 |
2.3128 |
4.1679 |
| 2.8212 |
| H8 |
3.1648 |
3.3334 |
2.1216 |
2.3128 |
1.0895 |
4.1679 |
2.8212 |
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Maximum atom distance is 4.1679Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
C4 |
102.626 |
|
C1 |
N3 |
C5 |
102.626 |
|
N2 |
C1 |
N3 |
116.499 |
|
N2 |
C4 |
C5 |
109.124 |
|
N3 |
C5 |
C4 |
109.124 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H6 |
121.750 |
|
N2 |
C4 |
H7 |
122.729 |
|
N3 |
C1 |
H6 |
121.750 |
|
N3 |
C5 |
H8 |
122.729 |
|
C4 |
C5 |
H8 |
128.147 |
|
C5 |
C4 |
H7 |
128.147 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.