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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
wB97X-D/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 |
1.0903 |
|
0.0000 |
1.0903 |
0.0000 |
| N2 |
0.0000 |
1.1566 |
0.3689 |
|
1.1566 |
0.3689 |
0.0000 |
| N3 |
0.0000 |
-1.1566 |
0.3689 |
|
-1.1566 |
0.3689 |
0.0000 |
| C4 |
0.0000 |
0.7357 |
-0.8696 |
|
0.7357 |
-0.8696 |
0.0000 |
| C5 |
0.0000 |
-0.7357 |
-0.8696 |
|
-0.7357 |
-0.8696 |
0.0000 |
| H6 |
0.0000 |
0.0000 |
2.1701 |
|
0.0000 |
2.1701 |
0.0000 |
| H7 |
0.0000 |
1.4011 |
-1.7205 |
|
1.4011 |
-1.7205 |
0.0000 |
| H8 |
0.0000 |
-1.4011 |
-1.7205 |
|
-1.4011 |
-1.7205 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
| C1 |
|
1.3631 |
1.3631 |
2.0934 |
2.0934 |
1.0798 |
3.1406 |
3.1406 |
| N2 |
1.3631 |
| 2.3132 |
1.3080 |
2.2615 |
2.1406 |
2.1036 |
3.3026 |
| N3 |
1.3631 |
2.3132 |
| 2.2615 |
1.3080 |
2.1406 |
3.3026 |
2.1036 |
| C4 |
2.0934 |
1.3080 |
2.2615 |
|
1.4714 |
3.1275 |
1.0802 |
2.3000 |
| C5 |
2.0934 |
2.2615 |
1.3080 |
1.4714 |
| 3.1275 |
2.3000 |
1.0802 |
| H6 |
1.0798 |
2.1406 |
2.1406 |
3.1275 |
3.1275 |
| 4.1352 |
4.1352 |
| H7 |
3.1406 |
2.1036 |
3.3026 |
1.0802 |
2.3000 |
4.1352 |
| 2.8022 |
| H8 |
3.1406 |
3.3026 |
2.1036 |
2.3000 |
1.0802 |
4.1352 |
2.8022 |
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Maximum atom distance is 4.1352Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
C4 |
103.186 |
|
C1 |
N3 |
C5 |
103.186 |
|
N2 |
C1 |
N3 |
116.089 |
|
N2 |
C4 |
C5 |
108.769 |
|
N3 |
C5 |
C4 |
108.769 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H6 |
121.955 |
|
N2 |
C4 |
H7 |
123.206 |
|
N3 |
C1 |
H6 |
121.955 |
|
N3 |
C5 |
H8 |
123.206 |
|
C4 |
C5 |
H8 |
128.025 |
|
C5 |
C4 |
H7 |
128.025 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.