|
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
B3LYP/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
1.1157 |
0.0000 |
|
0.9470 |
-0.5900 |
0.0000 |
| C2 |
-1.1086 |
0.2872 |
0.0000 |
|
-0.3425 |
-1.0928 |
0.0000 |
| C3 |
1.1293 |
0.2971 |
0.0000 |
|
0.8494 |
0.8014 |
0.0000 |
| N4 |
-0.7512 |
-0.9920 |
0.0000 |
|
-1.2392 |
-0.1130 |
0.0000 |
| C5 |
0.6513 |
-0.9912 |
0.0000 |
|
-0.4968 |
1.0770 |
0.0000 |
| H6 |
0.0015 |
2.1280 |
0.0000 |
|
1.8069 |
-1.1241 |
0.0000 |
| H7 |
-2.1161 |
0.6643 |
0.0000 |
|
-0.5552 |
-2.1473 |
0.0000 |
| H8 |
2.1291 |
0.6919 |
0.0000 |
|
1.7132 |
1.4412 |
0.0000 |
| H9 |
1.2114 |
-1.9092 |
0.0000 |
|
-0.9798 |
2.0378 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3840 |
1.3948 |
2.2376 |
2.2053 |
1.0123 |
2.1638 |
2.1709 |
3.2585 |
| C2 |
1.3840 |
| 2.2379 |
1.3282 |
2.1752 |
2.1496 |
1.0758 |
3.2629 |
3.1947 |
| C3 |
1.3948 |
2.2379 |
| 2.2800 |
1.3742 |
2.1504 |
3.2662 |
1.0749 |
2.2078 |
| N4 |
2.2376 |
1.3282 |
2.2800 |
|
1.4026 |
3.2096 |
2.1462 |
3.3365 |
2.1664 |
| C5 |
2.2053 |
2.1752 |
1.3742 |
1.4026 |
| 3.1862 |
3.2248 |
2.2398 |
1.0753 |
| H6 |
1.0123 |
2.1496 |
2.1504 |
3.2096 |
3.1862 |
| 2.5743 |
2.5670 |
4.2146 |
| H7 |
2.1638 |
1.0758 |
3.2662 |
2.1462 |
3.2248 |
2.5743 |
| 4.2454 |
4.2066 |
| H8 |
2.1709 |
3.2629 |
1.0749 |
3.3365 |
2.2398 |
2.5670 |
4.2454 |
| 2.7583 |
| H9 |
3.2585 |
3.1947 |
2.2078 |
2.1664 |
1.0753 |
4.2146 |
4.2066 |
2.7583 |
|
Maximum atom distance is 4.2454Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
N4 |
111.168 |
|
N1 |
C3 |
C5 |
105.581 |
|
C2 |
N1 |
C3 |
107.289 |
|
C2 |
N4 |
C5 |
105.574 |
|
C3 |
C5 |
N4 |
110.389 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
122.708 |
|
N1 |
C3 |
H8 |
122.515 |
|
C2 |
N1 |
H6 |
126.858 |
|
C3 |
N1 |
H6 |
125.853 |
|
C3 |
C5 |
H9 |
128.255 |
|
N4 |
C2 |
H7 |
126.124 |
|
N4 |
C5 |
H9 |
121.357 |
|
C5 |
C3 |
H8 |
131.905 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.