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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
MP2=FULL/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
1.0981 |
0.0000 |
|
0.9957 |
0.4631 |
0.0000 |
| C2 |
-1.0851 |
0.2827 |
0.0000 |
|
0.7140 |
-0.8646 |
0.0000 |
| C3 |
1.1120 |
0.3044 |
0.0000 |
|
-0.1929 |
1.1367 |
0.0000 |
| N4 |
-0.7359 |
-0.9870 |
0.0000 |
|
-0.5846 |
-1.0835 |
0.0000 |
| C5 |
0.6311 |
-0.9799 |
0.0000 |
|
-1.1547 |
0.1590 |
0.0000 |
| H6 |
-0.0120 |
2.1008 |
0.0000 |
|
1.9099 |
0.8751 |
0.0000 |
| H7 |
-2.0875 |
0.6607 |
0.0000 |
|
1.4794 |
-1.6141 |
0.0000 |
| H8 |
2.1038 |
0.7053 |
0.0000 |
|
-0.2477 |
2.2050 |
0.0000 |
| H9 |
1.1984 |
-1.8885 |
0.0000 |
|
-2.2177 |
0.2902 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3573 |
1.3662 |
2.2112 |
2.1718 |
1.0028 |
2.1328 |
2.1401 |
3.2181 |
| C2 |
1.3573 |
| 2.1972 |
1.3169 |
2.1306 |
2.1112 |
1.0713 |
3.2167 |
3.1509 |
| C3 |
1.3662 |
2.1972 |
| 2.2544 |
1.3714 |
2.1191 |
3.2193 |
1.0697 |
2.1946 |
| N4 |
2.2112 |
1.3169 |
2.2544 |
|
1.3670 |
3.1716 |
2.1312 |
3.3056 |
2.1340 |
| C5 |
2.1718 |
2.1306 |
1.3714 |
1.3670 |
| 3.1471 |
3.1753 |
2.2380 |
1.0711 |
| H6 |
1.0028 |
2.1112 |
2.1191 |
3.1716 |
3.1471 |
| 2.5262 |
2.5345 |
4.1689 |
| H7 |
2.1328 |
1.0713 |
3.2193 |
2.1312 |
3.1753 |
2.5262 |
| 4.1915 |
4.1588 |
| H8 |
2.1401 |
3.2167 |
1.0697 |
3.3056 |
2.2380 |
2.5345 |
4.1915 |
| 2.7472 |
| H9 |
3.2181 |
3.1509 |
2.1946 |
2.1340 |
1.0711 |
4.1689 |
4.1588 |
2.7472 |
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Maximum atom distance is 4.1915Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
N4 |
111.547 |
|
N1 |
C3 |
C5 |
104.988 |
|
C2 |
N1 |
C3 |
107.558 |
|
C2 |
N4 |
C5 |
105.080 |
|
C3 |
C5 |
N4 |
110.826 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
122.415 |
|
N1 |
C3 |
H8 |
122.475 |
|
C2 |
N1 |
H6 |
126.241 |
|
C3 |
N1 |
H6 |
126.201 |
|
C3 |
C5 |
H9 |
127.491 |
|
N4 |
C2 |
H7 |
126.038 |
|
N4 |
C5 |
H9 |
121.684 |
|
C5 |
C3 |
H8 |
132.537 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.