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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
B3LYP/STO-3G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.1335 |
|
0.0000 |
1.1335 |
0.0000 |
| N2 |
0.0000 |
1.2332 |
0.3778 |
|
1.2332 |
0.3778 |
0.0000 |
| N3 |
0.0000 |
-1.2332 |
0.3778 |
|
-1.2332 |
0.3778 |
0.0000 |
| C4 |
0.0000 |
0.7511 |
-0.8974 |
|
0.7511 |
-0.8974 |
0.0000 |
| C5 |
0.0000 |
-0.7511 |
-0.8974 |
|
-0.7511 |
-0.8974 |
0.0000 |
| H6 |
0.0000 |
0.0000 |
2.2382 |
|
0.0000 |
2.2382 |
0.0000 |
| H7 |
0.0000 |
1.4107 |
-1.7795 |
|
1.4107 |
-1.7795 |
0.0000 |
| H8 |
0.0000 |
-1.4107 |
-1.7795 |
|
-1.4107 |
-1.7795 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4464 |
1.4464 |
2.1654 |
2.1654 |
1.1046 |
3.2366 |
3.2366 |
| N2 |
1.4464 |
| 2.4664 |
1.3633 |
2.3588 |
2.2320 |
2.1645 |
3.4124 |
| N3 |
1.4464 |
2.4664 |
| 2.3588 |
1.3633 |
2.2320 |
3.4124 |
2.1645 |
| C4 |
2.1654 |
1.3633 |
2.3588 |
|
1.5022 |
3.2243 |
1.1014 |
2.3349 |
| C5 |
2.1654 |
2.3588 |
1.3633 |
1.5022 |
| 3.2243 |
2.3349 |
1.1014 |
| H6 |
1.1046 |
2.2320 |
2.2320 |
3.2243 |
3.2243 |
| 4.2581 |
4.2581 |
| H7 |
3.2366 |
2.1645 |
3.4124 |
1.1014 |
2.3349 |
4.2581 |
| 2.8215 |
| H8 |
3.2366 |
3.4124 |
2.1645 |
2.3349 |
1.1014 |
4.2581 |
2.8215 |
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Maximum atom distance is 4.2581Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
C4 |
100.793 |
|
C1 |
N3 |
C5 |
100.793 |
|
N2 |
C1 |
N3 |
116.996 |
|
N2 |
C4 |
C5 |
110.709 |
|
N3 |
C5 |
C4 |
110.709 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H6 |
121.502 |
|
N2 |
C4 |
H7 |
122.500 |
|
N3 |
C1 |
H6 |
121.502 |
|
N3 |
C5 |
H8 |
122.500 |
|
C4 |
C5 |
H8 |
126.790 |
|
C5 |
C4 |
H7 |
126.790 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.