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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
CCD/6-311G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.0881 |
|
1.0881 |
0.0000 |
0.0000 |
| N2 |
0.0000 |
1.1643 |
0.3676 |
|
0.3676 |
0.0000 |
1.1643 |
| N3 |
0.0000 |
-1.1643 |
0.3676 |
|
0.3676 |
0.0000 |
-1.1643 |
| C4 |
0.0000 |
0.7310 |
-0.8665 |
|
-0.8665 |
0.0000 |
0.7310 |
| C5 |
0.0000 |
-0.7310 |
-0.8665 |
|
-0.8665 |
0.0000 |
-0.7310 |
| H6 |
0.0000 |
0.0000 |
2.1711 |
|
2.1711 |
0.0000 |
0.0000 |
| H7 |
0.0000 |
1.3942 |
-1.7246 |
|
-1.7246 |
0.0000 |
1.3942 |
| H8 |
0.0000 |
-1.3942 |
-1.7246 |
|
-1.7246 |
0.0000 |
-1.3942 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
| C1 |
|
1.3692 |
1.3692 |
2.0868 |
2.0868 |
1.0830 |
3.1393 |
3.1393 |
| N2 |
1.3692 |
| 2.3285 |
1.3079 |
2.2617 |
2.1467 |
2.1048 |
3.3050 |
| N3 |
1.3692 |
2.3285 |
| 2.2617 |
1.3079 |
2.1467 |
3.3050 |
2.1048 |
| C4 |
2.0868 |
1.3079 |
2.2617 |
|
1.4621 |
3.1243 |
1.0845 |
2.2919 |
| C5 |
2.0868 |
2.2617 |
1.3079 |
1.4621 |
| 3.1243 |
2.2919 |
1.0845 |
| H6 |
1.0830 |
2.1467 |
2.1467 |
3.1243 |
3.1243 |
| 4.1377 |
4.1377 |
| H7 |
3.1393 |
2.1048 |
3.3050 |
1.0845 |
2.2919 |
4.1377 |
| 2.7884 |
| H8 |
3.1393 |
3.3050 |
2.1048 |
2.2919 |
1.0845 |
4.1377 |
2.7884 |
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Maximum atom distance is 4.1377Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
C4 |
102.408 |
|
C1 |
N3 |
C5 |
102.408 |
|
N2 |
C1 |
N3 |
116.498 |
|
N2 |
C4 |
C5 |
109.343 |
|
N3 |
C5 |
C4 |
109.343 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H6 |
121.751 |
|
N2 |
C4 |
H7 |
122.961 |
|
N3 |
C1 |
H6 |
121.751 |
|
N3 |
C5 |
H8 |
122.961 |
|
C4 |
C5 |
H8 |
127.696 |
|
C5 |
C4 |
H7 |
127.696 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.