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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
PBE1PBE/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
1.1007 |
0.0000 |
|
0.9752 |
-0.5105 |
0.0000 |
| C2 |
-1.0846 |
0.2807 |
0.0000 |
|
-0.2543 |
-1.0911 |
0.0000 |
| C3 |
1.1157 |
0.3009 |
0.0000 |
|
0.7840 |
0.8490 |
0.0000 |
| N4 |
-0.7397 |
-0.9839 |
0.0000 |
|
-1.2148 |
-0.1991 |
0.0000 |
| C5 |
0.6314 |
-0.9802 |
0.0000 |
|
-0.5757 |
1.0140 |
0.0000 |
| H6 |
-0.0102 |
2.1085 |
0.0000 |
|
1.8633 |
-0.9868 |
0.0000 |
| H7 |
-2.0976 |
0.6614 |
0.0000 |
|
-0.3867 |
-2.1652 |
0.0000 |
| H8 |
2.1158 |
0.7077 |
0.0000 |
|
1.6082 |
1.5464 |
0.0000 |
| H9 |
1.1952 |
-1.9035 |
0.0000 |
|
-1.1322 |
1.9417 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3597 |
1.3728 |
2.2120 |
2.1746 |
1.0078 |
2.1431 |
2.1520 |
3.2333 |
| C2 |
1.3597 |
| 2.2005 |
1.3108 |
2.1295 |
2.1201 |
1.0822 |
3.2288 |
3.1573 |
| C3 |
1.3728 |
2.2005 |
| 2.2569 |
1.3696 |
2.1295 |
3.2335 |
1.0797 |
2.2058 |
| N4 |
2.2120 |
1.3108 |
2.2569 |
|
1.3711 |
3.1773 |
2.1333 |
3.3190 |
2.1424 |
| C5 |
2.1746 |
2.1295 |
1.3696 |
1.3711 |
| 3.1546 |
3.1847 |
2.2478 |
1.0818 |
| H6 |
1.0078 |
2.1201 |
2.1295 |
3.1773 |
3.1546 |
| 2.5399 |
2.5460 |
4.1891 |
| H7 |
2.1431 |
1.0822 |
3.2335 |
2.1333 |
3.1847 |
2.5399 |
| 4.2137 |
4.1740 |
| H8 |
2.1520 |
3.2288 |
1.0797 |
3.3190 |
2.2478 |
2.5460 |
4.2137 |
| 2.7687 |
| H9 |
3.2333 |
3.1573 |
2.2058 |
2.1424 |
1.0818 |
4.1891 |
4.1740 |
2.7687 |
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Maximum atom distance is 4.2137Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
N4 |
111.835 |
|
N1 |
C3 |
C5 |
104.926 |
|
C2 |
N1 |
C3 |
107.275 |
|
C2 |
N4 |
C5 |
105.100 |
|
C3 |
C5 |
N4 |
110.864 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
122.313 |
|
N1 |
C3 |
H8 |
122.229 |
|
C2 |
N1 |
H6 |
126.511 |
|
C3 |
N1 |
H6 |
126.214 |
|
C3 |
C5 |
H9 |
127.876 |
|
N4 |
C2 |
H7 |
125.852 |
|
N4 |
C5 |
H9 |
121.260 |
|
C5 |
C3 |
H8 |
132.845 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.