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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
B1B95/6-31G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.1172 |
|
1.1172 |
0.0000 |
0.0000 |
| N2 |
0.0000 |
1.1710 |
0.3713 |
|
0.3713 |
0.0000 |
1.1710 |
| N3 |
0.0000 |
-1.1710 |
0.3713 |
|
0.3713 |
0.0000 |
-1.1710 |
| C4 |
0.0000 |
0.7385 |
-0.8856 |
|
-0.8856 |
0.0000 |
0.7385 |
| C5 |
0.0000 |
-0.7385 |
-0.8856 |
|
-0.8856 |
0.0000 |
-0.7385 |
| H6 |
0.0000 |
0.0000 |
2.1924 |
|
2.1924 |
0.0000 |
0.0000 |
| H7 |
0.0000 |
1.4033 |
-1.7330 |
|
-1.7330 |
0.0000 |
1.4033 |
| H8 |
0.0000 |
-1.4033 |
-1.7330 |
|
-1.7330 |
0.0000 |
-1.4033 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
| C1 |
|
1.3883 |
1.3883 |
2.1346 |
2.1346 |
1.0753 |
3.1769 |
3.1769 |
| N2 |
1.3883 |
| 2.3420 |
1.3292 |
2.2860 |
2.1651 |
2.1170 |
3.3249 |
| N3 |
1.3883 |
2.3420 |
| 2.2860 |
1.3292 |
2.1651 |
3.3249 |
2.1170 |
| C4 |
2.1346 |
1.3292 |
2.2860 |
|
1.4770 |
3.1654 |
1.0770 |
2.3033 |
| C5 |
2.1346 |
2.2860 |
1.3292 |
1.4770 |
| 3.1654 |
2.3033 |
1.0770 |
| H6 |
1.0753 |
2.1651 |
2.1651 |
3.1654 |
3.1654 |
| 4.1687 |
4.1687 |
| H7 |
3.1769 |
2.1170 |
3.3249 |
1.0770 |
2.3033 |
4.1687 |
| 2.8066 |
| H8 |
3.1769 |
3.3249 |
2.1170 |
2.3033 |
1.0770 |
4.1687 |
2.8066 |
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Maximum atom distance is 4.1687Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
C4 |
103.510 |
|
C1 |
N3 |
C5 |
103.510 |
|
N2 |
C1 |
N3 |
115.008 |
|
N2 |
C4 |
C5 |
108.986 |
|
N3 |
C5 |
C4 |
108.986 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H6 |
122.496 |
|
N2 |
C4 |
H7 |
122.899 |
|
N3 |
C1 |
H6 |
122.496 |
|
N3 |
C5 |
H8 |
122.899 |
|
C4 |
C5 |
H8 |
128.115 |
|
C5 |
C4 |
H7 |
128.115 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.