|
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
PBE1PBE/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
1.1044 |
0.0000 |
|
0.9902 |
-0.4889 |
0.0000 |
| C2 |
-1.0870 |
0.2830 |
0.0000 |
|
-0.2275 |
-1.0999 |
0.0000 |
| C3 |
1.1170 |
0.2986 |
0.0000 |
|
0.7623 |
0.8693 |
0.0000 |
| N4 |
-0.7426 |
-0.9816 |
0.0000 |
|
-1.2089 |
-0.2313 |
0.0000 |
| C5 |
0.6351 |
-0.9861 |
0.0000 |
|
-0.6031 |
1.0060 |
0.0000 |
| H6 |
-0.0111 |
2.1125 |
0.0000 |
|
1.8893 |
-0.9452 |
0.0000 |
| H7 |
-2.1041 |
0.6666 |
0.0000 |
|
-0.3338 |
-2.1818 |
0.0000 |
| H8 |
2.1235 |
0.7028 |
0.0000 |
|
1.5703 |
1.5929 |
0.0000 |
| H9 |
1.2000 |
-1.9139 |
0.0000 |
|
-1.1849 |
1.9233 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3624 |
1.3772 |
2.2142 |
2.1848 |
1.0082 |
2.1491 |
2.1611 |
3.2480 |
| C2 |
1.3624 |
| 2.2040 |
1.3106 |
2.1392 |
2.1224 |
1.0870 |
3.2378 |
3.1712 |
| C3 |
1.3772 |
2.2040 |
| 2.2577 |
1.3722 |
2.1361 |
3.2420 |
1.0846 |
2.2141 |
| N4 |
2.2142 |
1.3106 |
2.2577 |
|
1.3777 |
3.1794 |
2.1378 |
3.3244 |
2.1547 |
| C5 |
2.1848 |
2.1392 |
1.3722 |
1.3777 |
| 3.1653 |
3.1991 |
2.2512 |
1.0862 |
| H6 |
1.0082 |
2.1224 |
2.1361 |
3.1794 |
3.1653 |
| 2.5438 |
2.5581 |
4.2046 |
| H7 |
2.1491 |
1.0870 |
3.2420 |
2.1378 |
3.1991 |
2.5438 |
| 4.2277 |
4.1923 |
| H8 |
2.1611 |
3.2378 |
1.0846 |
3.3244 |
2.2512 |
2.5581 |
4.2277 |
| 2.7749 |
| H9 |
3.2480 |
3.1712 |
2.2141 |
2.1547 |
1.0862 |
4.2046 |
4.1923 |
2.7749 |
|
Maximum atom distance is 4.2277Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
N4 |
111.845 |
|
N1 |
C3 |
C5 |
105.244 |
|
C2 |
N1 |
C3 |
107.118 |
|
C2 |
N4 |
C5 |
105.420 |
|
C3 |
C5 |
N4 |
110.373 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
122.258 |
|
N1 |
C3 |
H8 |
122.319 |
|
C2 |
N1 |
H6 |
126.444 |
|
C3 |
N1 |
H6 |
126.438 |
|
C3 |
C5 |
H9 |
128.104 |
|
N4 |
C2 |
H7 |
125.897 |
|
N4 |
C5 |
H9 |
121.523 |
|
C5 |
C3 |
H8 |
132.437 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.