|
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
wB97X-D/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
1.1090 |
0.0000 |
|
0.9705 |
-0.5367 |
0.0000 |
| C2 |
-1.1022 |
0.2884 |
0.0000 |
|
-0.2811 |
-1.1041 |
0.0000 |
| C3 |
1.1242 |
0.2984 |
0.0000 |
|
0.8051 |
0.8393 |
0.0000 |
| N4 |
-0.7456 |
-0.9872 |
0.0000 |
|
-1.2247 |
-0.1747 |
0.0000 |
| C5 |
0.6468 |
-0.9888 |
0.0000 |
|
-0.5523 |
1.0446 |
0.0000 |
| H6 |
-0.0053 |
2.1134 |
0.0000 |
|
1.8469 |
-1.0274 |
0.0000 |
| H7 |
-2.1119 |
0.6602 |
0.0000 |
|
-0.4444 |
-2.1676 |
0.0000 |
| H8 |
2.1230 |
0.6975 |
0.0000 |
|
1.6379 |
1.5203 |
0.0000 |
| H9 |
1.2008 |
-1.9111 |
0.0000 |
|
-1.0913 |
1.9756 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3742 |
1.3860 |
2.2248 |
2.1953 |
1.0044 |
2.1591 |
2.1625 |
3.2500 |
| C2 |
1.3742 |
| 2.2264 |
1.3244 |
2.1657 |
2.1294 |
1.0760 |
3.2511 |
3.1845 |
| C3 |
1.3860 |
2.2264 |
| 2.2690 |
1.3728 |
2.1378 |
3.2562 |
1.0757 |
2.2108 |
| N4 |
2.2248 |
1.3244 |
2.2690 |
|
1.3924 |
3.1878 |
2.1402 |
3.3268 |
2.1545 |
| C5 |
2.1953 |
2.1657 |
1.3728 |
1.3924 |
| 3.1700 |
3.2140 |
2.2412 |
1.0758 |
| H6 |
1.0044 |
2.1294 |
2.1378 |
3.1878 |
3.1700 |
| 2.5593 |
2.5562 |
4.2013 |
| H7 |
2.1591 |
1.0760 |
3.2562 |
2.1402 |
3.2140 |
2.5593 |
| 4.2351 |
4.1935 |
| H8 |
2.1625 |
3.2511 |
1.0757 |
3.3268 |
2.2412 |
2.5562 |
4.2351 |
| 2.7668 |
| H9 |
3.2500 |
3.1845 |
2.2108 |
2.1545 |
1.0758 |
4.2013 |
4.1935 |
2.7668 |
|
Maximum atom distance is 4.2351Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
N4 |
111.050 |
|
N1 |
C3 |
C5 |
105.449 |
|
C2 |
N1 |
C3 |
107.535 |
|
C2 |
N4 |
C5 |
105.687 |
|
C3 |
C5 |
N4 |
110.279 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
123.116 |
|
N1 |
C3 |
H8 |
122.421 |
|
C2 |
N1 |
H6 |
126.370 |
|
C3 |
N1 |
H6 |
126.095 |
|
C3 |
C5 |
H9 |
128.662 |
|
N4 |
C2 |
H7 |
125.834 |
|
N4 |
C5 |
H9 |
121.059 |
|
C5 |
C3 |
H8 |
132.130 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.