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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
B3LYPultrafine/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 |
1.2184 |
|
1.2184 |
0.0000 |
0.0000 |
N2 |
0.0000 |
0.9980 |
0.2815 |
|
0.2815 |
0.9980 |
0.0000 |
N3 |
0.0000 |
-0.9980 |
0.2815 |
|
0.2815 |
-0.9980 |
0.0000 |
C4 |
0.0000 |
0.7389 |
-0.9533 |
|
-0.9533 |
0.7389 |
0.0000 |
C5 |
0.0000 |
-0.7389 |
-0.9533 |
|
-0.9533 |
-0.7389 |
0.0000 |
H6 |
-0.8977 |
0.0000 |
1.8428 |
|
1.8428 |
0.0000 |
-0.8977 |
H7 |
0.8977 |
0.0000 |
1.8428 |
|
1.8428 |
0.0000 |
0.8977 |
H8 |
0.0000 |
1.4671 |
-1.7485 |
|
-1.7485 |
1.4671 |
0.0000 |
H9 |
0.0000 |
-1.4671 |
-1.7485 |
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-1.7485 |
-1.4671 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.3689 |
1.3689 |
2.2940 |
2.2940 |
1.0934 |
1.0934 |
3.3099 |
3.3099 |
N2 |
1.3689 |
| 1.9960 |
1.2617 |
2.1311 |
2.0590 |
2.0590 |
2.0835 |
3.1933 |
N3 |
1.3689 |
1.9960 |
| 2.1311 |
1.2617 |
2.0590 |
2.0590 |
3.1933 |
2.0835 |
C4 |
2.2940 |
1.2617 |
2.1311 |
|
1.4779 |
3.0282 |
3.0282 |
1.0782 |
2.3450 |
C5 |
2.2940 |
2.1311 |
1.2617 |
1.4779 |
| 3.0282 |
3.0282 |
2.3450 |
1.0782 |
H6 |
1.0934 |
2.0590 |
2.0590 |
3.0282 |
3.0282 |
| 1.7953 |
3.9819 |
3.9819 |
H7 |
1.0934 |
2.0590 |
2.0590 |
3.0282 |
3.0282 |
1.7953 |
| 3.9819 |
3.9819 |
H8 |
3.3099 |
2.0835 |
3.1933 |
1.0782 |
2.3450 |
3.9819 |
3.9819 |
| 2.9342 |
H9 |
3.3099 |
3.1933 |
2.0835 |
2.3450 |
1.0782 |
3.9819 |
3.9819 |
2.9342 |
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Maximum atom distance is 3.9819Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
C4 |
121.344 |
|
C1 |
N3 |
C5 |
121.344 |
N2 |
C1 |
N3 |
93.613 |
|
N2 |
C4 |
C5 |
101.849 |
N3 |
C5 |
C4 |
101.849 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
H6 |
113.007 |
|
N2 |
C1 |
H7 |
113.007 |
N2 |
C4 |
H8 |
125.671 |
|
N3 |
C1 |
H6 |
113.007 |
N3 |
C1 |
H7 |
113.007 |
|
N3 |
C5 |
H9 |
125.671 |
C4 |
C5 |
H9 |
132.479 |
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C5 |
C4 |
H8 |
132.479 |
H6 |
C1 |
H7 |
110.359 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.