|
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
CCSD=FULL/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 |
1.1111 |
0.0000 |
|
0.9764 |
-0.5302 |
0.0000 |
| C2 |
-1.0944 |
0.2851 |
0.0000 |
|
-0.2717 |
-1.0978 |
0.0000 |
| C3 |
1.1265 |
0.3020 |
0.0000 |
|
0.8030 |
0.8458 |
0.0000 |
| N4 |
-0.7501 |
-0.9909 |
0.0000 |
|
-1.2288 |
-0.1863 |
0.0000 |
| C5 |
0.6404 |
-0.9903 |
0.0000 |
|
-0.5646 |
1.0354 |
0.0000 |
| H6 |
-0.0139 |
2.1204 |
0.0000 |
|
1.8567 |
-1.0241 |
0.0000 |
| H7 |
-2.1123 |
0.6685 |
0.0000 |
|
-0.4206 |
-2.1752 |
0.0000 |
| H8 |
2.1344 |
0.7070 |
0.0000 |
|
1.6399 |
1.5383 |
0.0000 |
| H9 |
1.2079 |
-1.9179 |
0.0000 |
|
-1.1089 |
1.9767 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3711 |
1.3869 |
2.2318 |
2.1968 |
1.0094 |
2.1581 |
2.1723 |
3.2609 |
| C2 |
1.3711 |
| 2.2210 |
1.3217 |
2.1532 |
2.1298 |
1.0876 |
3.2563 |
3.1865 |
| C3 |
1.3869 |
2.2210 |
| 2.2789 |
1.3807 |
2.1463 |
3.2594 |
1.0862 |
2.2214 |
| N4 |
2.2318 |
1.3217 |
2.2789 |
|
1.3905 |
3.1972 |
2.1469 |
3.3471 |
2.1663 |
| C5 |
2.1968 |
2.1532 |
1.3807 |
1.3905 |
| 3.1787 |
3.2138 |
2.2611 |
1.0874 |
| H6 |
1.0094 |
2.1298 |
2.1463 |
3.1972 |
3.1787 |
| 2.5517 |
2.5715 |
4.2190 |
| H7 |
2.1581 |
1.0876 |
3.2594 |
2.1469 |
3.2138 |
2.5517 |
| 4.2468 |
4.2086 |
| H8 |
2.1723 |
3.2563 |
1.0862 |
3.3471 |
2.2611 |
2.5715 |
4.2468 |
| 2.7836 |
| H9 |
3.2609 |
3.1865 |
2.2214 |
2.1663 |
1.0874 |
4.2190 |
4.2086 |
2.7836 |
|
Maximum atom distance is 4.2468Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
N4 |
111.939 |
|
N1 |
C3 |
C5 |
105.074 |
|
C2 |
N1 |
C3 |
107.273 |
|
C2 |
N4 |
C5 |
105.076 |
|
C3 |
C5 |
N4 |
110.638 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
122.319 |
|
N1 |
C3 |
H8 |
122.425 |
|
C2 |
N1 |
H6 |
126.254 |
|
C3 |
N1 |
H6 |
126.472 |
|
C3 |
C5 |
H9 |
127.930 |
|
N4 |
C2 |
H7 |
125.742 |
|
N4 |
C5 |
H9 |
121.432 |
|
C5 |
C3 |
H8 |
132.501 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.