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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
PM3
Point group is C2v
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.0000 |
0.0000 |
1.2761 |
| N2 |
0.0000 |
1.0000 |
0.2836 |
| N3 |
0.0000 |
-1.0000 |
0.2836 |
| C4 |
0.0000 |
0.7238 |
-0.9890 |
| C5 |
0.0000 |
-0.7238 |
-0.9890 |
| H6 |
-0.9082 |
0.0000 |
1.9057 |
| H7 |
0.9082 |
0.0000 |
1.9057 |
| H8 |
0.0000 |
1.4654 |
-1.7851 |
| H9 |
0.0000 |
-1.4654 |
-1.7851 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4089 |
1.4089 |
2.3780 |
2.3780 |
1.1051 |
1.1051 |
3.3939 |
3.3939 |
| N2 |
1.4089 |
| 1.9999 |
1.3023 |
2.1427 |
2.1109 |
2.1109 |
2.1204 |
3.2183 |
| N3 |
1.4089 |
1.9999 |
| 2.1427 |
1.3023 |
2.1109 |
2.1109 |
3.2183 |
2.1204 |
| C4 |
2.3780 |
1.3023 |
2.1427 |
|
1.4476 |
3.1190 |
3.1190 |
1.0880 |
2.3294 |
| C5 |
2.3780 |
2.1427 |
1.3023 |
1.4476 |
| 3.1190 |
3.1190 |
2.3294 |
1.0880 |
| H6 |
1.1051 |
2.1109 |
2.1109 |
3.1190 |
3.1190 |
| 1.8164 |
4.0736 |
4.0736 |
| H7 |
1.1051 |
2.1109 |
2.1109 |
3.1190 |
3.1190 |
1.8164 |
| 4.0736 |
4.0736 |
| H8 |
3.3939 |
2.1204 |
3.2183 |
1.0880 |
2.3294 |
4.0736 |
4.0736 |
| 2.9308 |
| H9 |
3.3939 |
3.2183 |
2.1204 |
2.3294 |
1.0880 |
4.0736 |
4.0736 |
2.9308 |
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Maximum atom distance is 4.0736Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
C4 |
122.541 |
|
C1 |
N3 |
C5 |
122.541 |
|
N2 |
C1 |
N3 |
90.430 |
|
N2 |
C4 |
C5 |
102.244 |
|
N3 |
C5 |
C4 |
102.244 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H6 |
113.664 |
|
N2 |
C1 |
H7 |
113.664 |
|
N2 |
C4 |
H8 |
124.783 |
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N3 |
C1 |
H6 |
113.664 |
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N3 |
C1 |
H7 |
113.664 |
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N3 |
C5 |
H9 |
124.783 |
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C4 |
C5 |
H9 |
132.973 |
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C5 |
C4 |
H8 |
132.973 |
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H6 |
C1 |
H7 |
110.533 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.