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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
B2PLYP=FULL/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
1.1052 |
0.0000 |
|
0.9818 |
0.5075 |
0.0000 |
| C2 |
-1.0891 |
0.2816 |
0.0000 |
|
0.7503 |
-0.8382 |
0.0000 |
| C3 |
1.1193 |
0.3007 |
0.0000 |
|
-0.2468 |
1.1324 |
0.0000 |
| N4 |
-0.7424 |
-0.9864 |
0.0000 |
|
-0.5354 |
-1.1124 |
0.0000 |
| C5 |
0.6350 |
-0.9829 |
0.0000 |
|
-1.1647 |
0.1128 |
0.0000 |
| H6 |
-0.0077 |
2.1108 |
0.0000 |
|
1.8787 |
0.9624 |
0.0000 |
| H7 |
-2.0997 |
0.6602 |
0.0000 |
|
1.5506 |
-1.5621 |
0.0000 |
| H8 |
2.1175 |
0.7054 |
0.0000 |
|
-0.3456 |
2.2050 |
0.0000 |
| H9 |
1.1959 |
-1.9044 |
0.0000 |
|
-2.2409 |
0.1879 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3654 |
1.3784 |
2.2195 |
2.1825 |
1.0056 |
2.1463 |
2.1549 |
3.2385 |
| C2 |
1.3654 |
| 2.2084 |
1.3146 |
2.1381 |
2.1249 |
1.0791 |
3.2345 |
3.1622 |
| C3 |
1.3784 |
2.2084 |
| 2.2633 |
1.3719 |
2.1323 |
3.2389 |
1.0771 |
2.2064 |
| N4 |
2.2195 |
1.3146 |
2.2633 |
|
1.3774 |
3.1832 |
2.1339 |
3.3228 |
2.1446 |
| C5 |
2.1825 |
2.1381 |
1.3719 |
1.3774 |
| 3.1597 |
3.1903 |
2.2468 |
1.0788 |
| H6 |
1.0056 |
2.1249 |
2.1323 |
3.1832 |
3.1597 |
| 2.5457 |
2.5478 |
4.1917 |
| H7 |
2.1463 |
1.0791 |
3.2389 |
2.1339 |
3.1903 |
2.5457 |
| 4.2174 |
4.1758 |
| H8 |
2.1549 |
3.2345 |
1.0771 |
3.3228 |
2.2468 |
2.5478 |
4.2174 |
| 2.7678 |
| H9 |
3.2385 |
3.1622 |
2.2064 |
2.1446 |
1.0788 |
4.1917 |
4.1758 |
2.7678 |
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Maximum atom distance is 4.2174Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
N4 |
111.804 |
|
N1 |
C3 |
C5 |
105.036 |
|
C2 |
N1 |
C3 |
107.196 |
|
C2 |
N4 |
C5 |
105.144 |
|
C3 |
C5 |
N4 |
110.820 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
122.367 |
|
N1 |
C3 |
H8 |
122.220 |
|
C2 |
N1 |
H6 |
126.659 |
|
C3 |
N1 |
H6 |
126.145 |
|
C3 |
C5 |
H9 |
127.999 |
|
N4 |
C2 |
H7 |
125.829 |
|
N4 |
C5 |
H9 |
121.181 |
|
C5 |
C3 |
H8 |
132.743 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.