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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 (1H-Imidazole)
1A' CS
1910171554
InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5) INChIKey=RAXXELZNTBOGNW-UHFFFAOYSA-N
B3LYP/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
1.1034 |
0.0000 |
|
0.9690 |
0.5278 |
0.0000 |
| C2 |
-1.0901 |
0.2816 |
0.0000 |
|
0.7688 |
-0.8226 |
0.0000 |
| C3 |
1.1180 |
0.2975 |
0.0000 |
|
-0.2736 |
1.1241 |
0.0000 |
| N4 |
-0.7405 |
-0.9812 |
0.0000 |
|
-0.5074 |
-1.1196 |
0.0000 |
| C5 |
0.6355 |
-0.9825 |
0.0000 |
|
-1.1668 |
0.0881 |
0.0000 |
| H6 |
-0.0085 |
2.1099 |
0.0000 |
|
1.8569 |
1.0019 |
0.0000 |
| H7 |
-2.1003 |
0.6592 |
0.0000 |
|
1.5836 |
-1.5290 |
0.0000 |
| H8 |
2.1164 |
0.6989 |
0.0000 |
|
-0.3987 |
2.1928 |
0.0000 |
| H9 |
1.1952 |
-1.9033 |
0.0000 |
|
-2.2431 |
0.1391 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3652 |
1.3782 |
2.2122 |
2.1806 |
1.0065 |
2.1467 |
2.1547 |
3.2355 |
| C2 |
1.3652 |
| 2.2082 |
1.3103 |
2.1391 |
2.1243 |
1.0784 |
3.2335 |
3.1617 |
| C3 |
1.3782 |
2.2082 |
| 2.2559 |
1.3679 |
2.1340 |
3.2386 |
1.0760 |
2.2021 |
| N4 |
2.2122 |
1.3103 |
2.2559 |
|
1.3760 |
3.1766 |
2.1306 |
3.3142 |
2.1441 |
| C5 |
2.1806 |
2.1391 |
1.3679 |
1.3760 |
| 3.1588 |
3.1905 |
2.2405 |
1.0775 |
| H6 |
1.0065 |
2.1243 |
2.1340 |
3.1766 |
3.1588 |
| 2.5457 |
2.5507 |
4.1898 |
| H7 |
2.1467 |
1.0784 |
3.2386 |
2.1306 |
3.1905 |
2.5457 |
| 4.2168 |
4.1745 |
| H8 |
2.1547 |
3.2335 |
1.0760 |
3.3142 |
2.2405 |
2.5507 |
4.2168 |
| 2.7604 |
| H9 |
3.2355 |
3.1617 |
2.2021 |
2.1441 |
1.0775 |
4.1898 |
4.1745 |
2.7604 |
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Maximum atom distance is 4.2168Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
N4 |
111.536 |
|
N1 |
C3 |
C5 |
105.131 |
|
C2 |
N1 |
C3 |
107.202 |
|
C2 |
N4 |
C5 |
105.533 |
|
C3 |
C5 |
N4 |
110.598 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
122.495 |
|
N1 |
C3 |
H8 |
122.312 |
|
C2 |
N1 |
H6 |
126.531 |
|
C3 |
N1 |
H6 |
126.267 |
|
C3 |
C5 |
H9 |
128.051 |
|
N4 |
C2 |
H7 |
125.969 |
|
N4 |
C5 |
H9 |
121.351 |
|
C5 |
C3 |
H8 |
132.557 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.