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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for (2H-Imidazole)
1A1 C2V
1910171554
InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-2H,3H2 INChIKey=ACVSHQGHCWUJFU-UHFFFAOYSA-N
TPSSh/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.1478 |
|
1.1478 |
0.0000 |
0.0000 |
| N2 |
0.0000 |
1.0910 |
0.2849 |
|
0.2849 |
1.0910 |
0.0000 |
| N3 |
0.0000 |
-1.0910 |
0.2849 |
|
0.2849 |
-1.0910 |
0.0000 |
| C4 |
0.0000 |
0.7461 |
-0.9147 |
|
-0.9147 |
0.7461 |
0.0000 |
| C5 |
0.0000 |
-0.7461 |
-0.9147 |
|
-0.9147 |
-0.7461 |
0.0000 |
| H6 |
-0.8880 |
0.0000 |
1.7754 |
|
1.7754 |
0.0000 |
-0.8880 |
| H7 |
0.8880 |
0.0000 |
1.7754 |
|
1.7754 |
0.0000 |
0.8880 |
| H8 |
0.0000 |
1.4553 |
-1.7252 |
|
-1.7252 |
1.4553 |
0.0000 |
| H9 |
0.0000 |
-1.4553 |
-1.7252 |
|
-1.7252 |
-1.4553 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.3909 |
1.3909 |
2.1932 |
2.1932 |
1.0874 |
1.0874 |
3.2205 |
3.2205 |
| N2 |
1.3909 |
| 2.1819 |
1.2482 |
2.1941 |
2.0494 |
2.0494 |
2.0428 |
3.2440 |
| N3 |
1.3909 |
2.1819 |
| 2.1941 |
1.2482 |
2.0494 |
2.0494 |
3.2440 |
2.0428 |
| C4 |
2.1932 |
1.2482 |
2.1941 |
|
1.4922 |
2.9294 |
2.9294 |
1.0769 |
2.3458 |
| C5 |
2.1932 |
2.1941 |
1.2482 |
1.4922 |
| 2.9294 |
2.9294 |
2.3458 |
1.0769 |
| H6 |
1.0874 |
2.0494 |
2.0494 |
2.9294 |
2.9294 |
| 1.7760 |
3.8936 |
3.8936 |
| H7 |
1.0874 |
2.0494 |
2.0494 |
2.9294 |
2.9294 |
1.7760 |
| 3.8936 |
3.8936 |
| H8 |
3.2205 |
2.0428 |
3.2440 |
1.0769 |
2.3458 |
3.8936 |
3.8936 |
| 2.9105 |
| H9 |
3.2205 |
3.2440 |
2.0428 |
2.3458 |
1.0769 |
3.8936 |
3.8936 |
2.9105 |
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Maximum atom distance is 3.8936Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
C4 |
112.301 |
|
C1 |
N3 |
C5 |
112.301 |
|
N2 |
C1 |
N3 |
103.321 |
|
N2 |
C4 |
C5 |
106.038 |
|
N3 |
C5 |
C4 |
106.038 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H6 |
110.979 |
|
N2 |
C1 |
H7 |
110.979 |
|
N2 |
C4 |
H8 |
122.777 |
|
N3 |
C1 |
H6 |
110.979 |
|
N3 |
C1 |
H7 |
110.979 |
|
N3 |
C5 |
H9 |
122.777 |
|
C4 |
C5 |
H9 |
131.185 |
|
C5 |
C4 |
H8 |
131.185 |
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H6 |
C1 |
H7 |
109.497 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.