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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
CISD/3-21G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.1326 |
|
1.1326 |
0.0000 |
0.0000 |
| N2 |
0.0000 |
1.1747 |
0.3631 |
|
0.3631 |
0.0000 |
1.1747 |
| N3 |
0.0000 |
-1.1747 |
0.3631 |
|
0.3631 |
0.0000 |
-1.1747 |
| C4 |
0.0000 |
0.7485 |
-0.8841 |
|
-0.8841 |
0.0000 |
0.7485 |
| C5 |
0.0000 |
-0.7485 |
-0.8841 |
|
-0.8841 |
0.0000 |
-0.7485 |
| H6 |
0.0000 |
0.0000 |
2.2051 |
|
2.2051 |
0.0000 |
0.0000 |
| H7 |
0.0000 |
1.4021 |
-1.7378 |
|
-1.7378 |
0.0000 |
1.4021 |
| H8 |
0.0000 |
-1.4021 |
-1.7378 |
|
-1.7378 |
0.0000 |
-1.4021 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4043 |
1.4043 |
2.1511 |
2.1511 |
1.0724 |
3.1946 |
3.1946 |
| N2 |
1.4043 |
| 2.3494 |
1.3180 |
2.2922 |
2.1846 |
2.1132 |
3.3248 |
| N3 |
1.4043 |
2.3494 |
| 2.2922 |
1.3180 |
2.1846 |
3.3248 |
2.1132 |
| C4 |
2.1511 |
1.3180 |
2.2922 |
|
1.4970 |
3.1785 |
1.0752 |
2.3139 |
| C5 |
2.1511 |
2.2922 |
1.3180 |
1.4970 |
| 3.1785 |
2.3139 |
1.0752 |
| H6 |
1.0724 |
2.1846 |
2.1846 |
3.1785 |
3.1785 |
| 4.1848 |
4.1848 |
| H7 |
3.1946 |
2.1132 |
3.3248 |
1.0752 |
2.3139 |
4.1848 |
| 2.8042 |
| H8 |
3.1946 |
3.3248 |
2.1132 |
2.3139 |
1.0752 |
4.1848 |
2.8042 |
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Maximum atom distance is 4.1848Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
C4 |
104.359 |
|
C1 |
N3 |
C5 |
104.359 |
|
N2 |
C1 |
N3 |
113.546 |
|
N2 |
C4 |
C5 |
108.868 |
|
N3 |
C5 |
C4 |
108.868 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H6 |
123.227 |
|
N2 |
C4 |
H7 |
123.696 |
|
N3 |
C1 |
H6 |
123.227 |
|
N3 |
C5 |
H8 |
123.696 |
|
C4 |
C5 |
H8 |
127.436 |
|
C5 |
C4 |
H7 |
127.436 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.