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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 C3H4N2 (2H-Imidazole)
1A1 C2V
1910171554
InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-2H,3H2 INChIKey=ACVSHQGHCWUJFU-UHFFFAOYSA-N
PBEPBEultrafine/6-311+G(3df,2p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2020 |
|
1.2020 |
0.0000 |
0.0000 |
| N2 |
0.0000 |
0.9967 |
0.2834 |
|
0.2834 |
0.9967 |
0.0000 |
| N3 |
0.0000 |
-0.9967 |
0.2834 |
|
0.2834 |
-0.9967 |
0.0000 |
| C4 |
0.0000 |
0.7271 |
-0.9500 |
|
-0.9500 |
0.7271 |
0.0000 |
| C5 |
0.0000 |
-0.7271 |
-0.9500 |
|
-0.9500 |
-0.7271 |
0.0000 |
| H6 |
-0.8949 |
0.0000 |
1.8458 |
|
1.8458 |
0.0000 |
-0.8949 |
| H7 |
0.8949 |
0.0000 |
1.8458 |
|
1.8458 |
0.0000 |
0.8949 |
| H8 |
0.0000 |
1.4819 |
-1.7358 |
|
-1.7358 |
1.4819 |
0.0000 |
| H9 |
0.0000 |
-1.4819 |
-1.7358 |
|
-1.7358 |
-1.4819 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.3554 |
1.3554 |
2.2715 |
2.2715 |
1.1024 |
1.1024 |
3.2904 |
3.2904 |
| N2 |
1.3554 |
| 1.9934 |
1.2625 |
2.1196 |
2.0580 |
2.0580 |
2.0766 |
3.1969 |
| N3 |
1.3554 |
1.9934 |
| 2.1196 |
1.2625 |
2.0580 |
2.0580 |
3.1969 |
2.0766 |
| C4 |
2.2715 |
1.2625 |
2.1196 |
|
1.4542 |
3.0242 |
3.0242 |
1.0895 |
2.3446 |
| C5 |
2.2715 |
2.1196 |
1.2625 |
1.4542 |
| 3.0242 |
3.0242 |
2.3446 |
1.0895 |
| H6 |
1.1024 |
2.0580 |
2.0580 |
3.0242 |
3.0242 |
| 1.7899 |
3.9780 |
3.9780 |
| H7 |
1.1024 |
2.0580 |
2.0580 |
3.0242 |
3.0242 |
1.7899 |
| 3.9780 |
3.9780 |
| H8 |
3.2904 |
2.0766 |
3.1969 |
1.0895 |
2.3446 |
3.9780 |
3.9780 |
| 2.9638 |
| H9 |
3.2904 |
3.1969 |
2.0766 |
2.3446 |
1.0895 |
3.9780 |
3.9780 |
2.9638 |
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Maximum atom distance is 3.9780Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
C4 |
120.337 |
|
C1 |
N3 |
C5 |
120.337 |
|
N2 |
C1 |
N3 |
94.669 |
|
N2 |
C4 |
C5 |
102.329 |
|
N3 |
C5 |
C4 |
102.329 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H6 |
113.314 |
|
N2 |
C1 |
H7 |
113.314 |
|
N2 |
C4 |
H8 |
123.824 |
|
N3 |
C1 |
H6 |
113.314 |
|
N3 |
C1 |
H7 |
113.314 |
|
N3 |
C5 |
H9 |
123.824 |
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C4 |
C5 |
H9 |
133.847 |
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C5 |
C4 |
H8 |
133.847 |
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H6 |
C1 |
H7 |
108.539 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.