|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
B3PW91/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
1.1020 |
0.0000 |
|
0.9804 |
0.5032 |
0.0000 |
| C2 |
-1.0858 |
0.2806 |
0.0000 |
|
0.7454 |
-0.8379 |
0.0000 |
| C3 |
1.1160 |
0.2997 |
0.0000 |
|
-0.2430 |
1.1297 |
0.0000 |
| N4 |
-0.7397 |
-0.9827 |
0.0000 |
|
-0.5364 |
-1.1068 |
0.0000 |
| C5 |
0.6322 |
-0.9809 |
0.0000 |
|
-1.1614 |
0.1145 |
0.0000 |
| H6 |
-0.0073 |
2.1081 |
0.0000 |
|
1.8788 |
0.9562 |
0.0000 |
| H7 |
-2.0982 |
0.6597 |
0.0000 |
|
1.5450 |
-1.5655 |
0.0000 |
| H8 |
2.1156 |
0.7056 |
0.0000 |
|
-0.3384 |
2.2043 |
0.0000 |
| H9 |
1.1936 |
-1.9045 |
0.0000 |
|
-2.2393 |
0.1922 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3615 |
1.3745 |
2.2120 |
2.1767 |
1.0061 |
2.1444 |
2.1524 |
3.2347 |
| C2 |
1.3615 |
| 2.2019 |
1.3098 |
2.1314 |
2.1220 |
1.0811 |
3.2295 |
3.1575 |
| C3 |
1.3745 |
2.2019 |
| 2.2557 |
1.3689 |
2.1289 |
3.2344 |
1.0788 |
2.2055 |
| N4 |
2.2120 |
1.3098 |
2.2557 |
|
1.3720 |
3.1763 |
2.1314 |
3.3171 |
2.1418 |
| C5 |
2.1767 |
2.1314 |
1.3689 |
1.3720 |
| 3.1545 |
3.1854 |
2.2460 |
1.0808 |
| H6 |
1.0061 |
2.1220 |
2.1289 |
3.1763 |
3.1545 |
| 2.5436 |
2.5443 |
4.1884 |
| H7 |
2.1444 |
1.0811 |
3.2344 |
2.1314 |
3.1854 |
2.5436 |
| 4.2141 |
4.1726 |
| H8 |
2.1524 |
3.2295 |
1.0788 |
3.3171 |
2.2460 |
2.5443 |
4.2141 |
| 2.7681 |
| H9 |
3.2347 |
3.1575 |
2.2055 |
2.1418 |
1.0808 |
4.1884 |
4.1726 |
2.7681 |
|
Maximum atom distance is 4.2141Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
N4 |
111.787 |
|
N1 |
C3 |
C5 |
105.016 |
|
C2 |
N1 |
C3 |
107.181 |
|
C2 |
N4 |
C5 |
105.248 |
|
C3 |
C5 |
N4 |
110.769 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
122.364 |
|
N1 |
C3 |
H8 |
122.187 |
|
C2 |
N1 |
H6 |
126.692 |
|
C3 |
N1 |
H6 |
126.128 |
|
C3 |
C5 |
H9 |
128.013 |
|
N4 |
C2 |
H7 |
125.849 |
|
N4 |
C5 |
H9 |
121.219 |
|
C5 |
C3 |
H8 |
132.797 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.