|
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
mPW1PW91/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
1.1009 |
0.0000 |
|
0.9743 |
-0.5126 |
0.0000 |
| C2 |
-1.0848 |
0.2807 |
0.0000 |
|
-0.2567 |
-1.0907 |
0.0000 |
| C3 |
1.1158 |
0.3004 |
0.0000 |
|
0.7854 |
0.8476 |
0.0000 |
| N4 |
-0.7398 |
-0.9834 |
0.0000 |
|
-1.2148 |
-0.1968 |
0.0000 |
| C5 |
0.6317 |
-0.9801 |
0.0000 |
|
-0.5733 |
1.0154 |
0.0000 |
| H6 |
-0.0101 |
2.1076 |
0.0000 |
|
1.8605 |
-0.9903 |
0.0000 |
| H7 |
-2.0965 |
0.6609 |
0.0000 |
|
-0.3913 |
-2.1631 |
0.0000 |
| H8 |
2.1148 |
0.7064 |
0.0000 |
|
1.6098 |
1.5427 |
0.0000 |
| H9 |
1.1945 |
-1.9024 |
0.0000 |
|
-1.1275 |
1.9429 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3600 |
1.3733 |
2.2117 |
2.1748 |
1.0068 |
2.1422 |
2.1513 |
3.2321 |
| C2 |
1.3600 |
| 2.2007 |
1.3104 |
2.1298 |
2.1196 |
1.0808 |
3.2278 |
3.1561 |
| C3 |
1.3733 |
2.2007 |
| 2.2565 |
1.3690 |
2.1293 |
3.2325 |
1.0783 |
2.2042 |
| N4 |
2.2117 |
1.3104 |
2.2565 |
|
1.3715 |
3.1760 |
2.1317 |
3.3173 |
2.1415 |
| C5 |
2.1748 |
2.1298 |
1.3690 |
1.3715 |
| 3.1538 |
3.1837 |
2.2459 |
1.0804 |
| H6 |
1.0068 |
2.1196 |
2.1293 |
3.1760 |
3.1538 |
| 2.5389 |
2.5453 |
4.1871 |
| H7 |
2.1422 |
1.0808 |
3.2325 |
2.1317 |
3.1837 |
2.5389 |
| 4.2115 |
4.1714 |
| H8 |
2.1513 |
3.2278 |
1.0783 |
3.3173 |
2.2459 |
2.5453 |
4.2115 |
| 2.7664 |
| H9 |
3.2321 |
3.1561 |
2.2042 |
2.1415 |
1.0804 |
4.1871 |
4.1714 |
2.7664 |
|
Maximum atom distance is 4.2115Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
N4 |
111.828 |
|
N1 |
C3 |
C5 |
104.946 |
|
C2 |
N1 |
C3 |
107.252 |
|
C2 |
N4 |
C5 |
105.126 |
|
C3 |
C5 |
N4 |
110.849 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
122.312 |
|
N1 |
C3 |
H8 |
122.224 |
|
C2 |
N1 |
H6 |
126.515 |
|
C3 |
N1 |
H6 |
126.233 |
|
C3 |
C5 |
H9 |
127.897 |
|
N4 |
C2 |
H7 |
125.860 |
|
N4 |
C5 |
H9 |
121.254 |
|
C5 |
C3 |
H8 |
132.830 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.