|
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
ROMP2/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
1.1058 |
0.0000 |
|
0.9904 |
-0.4920 |
0.0000 |
| C2 |
-1.0941 |
0.2851 |
0.0000 |
|
-0.2314 |
-1.1067 |
0.0000 |
| C3 |
1.1210 |
0.3065 |
0.0000 |
|
0.7733 |
0.8675 |
0.0000 |
| N4 |
-0.7412 |
-0.9944 |
0.0000 |
|
-1.2203 |
-0.2214 |
0.0000 |
| C5 |
0.6370 |
-0.9860 |
0.0000 |
|
-0.5997 |
1.0091 |
0.0000 |
| H6 |
-0.0124 |
2.1140 |
0.0000 |
|
1.8877 |
-0.9516 |
0.0000 |
| H7 |
-2.1027 |
0.6629 |
0.0000 |
|
-0.3418 |
-2.1781 |
0.0000 |
| H8 |
2.1177 |
0.7119 |
0.0000 |
|
1.5798 |
1.5798 |
0.0000 |
| H9 |
1.2026 |
-1.9025 |
0.0000 |
|
-1.1687 |
1.9235 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3677 |
1.3768 |
2.2272 |
2.1867 |
1.0083 |
2.1489 |
2.1540 |
3.2398 |
| C2 |
1.3677 |
| 2.2152 |
1.3273 |
2.1477 |
2.1249 |
1.0771 |
3.2400 |
3.1718 |
| C3 |
1.3768 |
2.2152 |
| 2.2716 |
1.3802 |
2.1334 |
3.2434 |
1.0760 |
2.2105 |
| N4 |
2.2272 |
1.3273 |
2.2716 |
|
1.3782 |
3.1927 |
2.1449 |
3.3294 |
2.1454 |
| C5 |
2.1867 |
2.1477 |
1.3802 |
1.3782 |
| 3.1673 |
3.1977 |
2.2529 |
1.0769 |
| H6 |
1.0083 |
2.1249 |
2.1334 |
3.1927 |
3.1673 |
| 2.5447 |
2.5501 |
4.1962 |
| H7 |
2.1489 |
1.0771 |
3.2434 |
2.1449 |
3.1977 |
2.5447 |
| 4.2207 |
4.1841 |
| H8 |
2.1540 |
3.2400 |
1.0760 |
3.3294 |
2.2529 |
2.5501 |
4.2207 |
| 2.7699 |
| H9 |
3.2398 |
3.1718 |
2.2105 |
2.1454 |
1.0769 |
4.1962 |
4.1841 |
2.7699 |
|
Maximum atom distance is 4.2207Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
N4 |
111.455 |
|
N1 |
C3 |
C5 |
104.962 |
|
C2 |
N1 |
C3 |
107.635 |
|
C2 |
N4 |
C5 |
105.071 |
|
C3 |
C5 |
N4 |
110.877 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
122.590 |
|
N1 |
C3 |
H8 |
122.376 |
|
C2 |
N1 |
H6 |
126.172 |
|
C3 |
N1 |
H6 |
126.194 |
|
C3 |
C5 |
H9 |
127.786 |
|
N4 |
C2 |
H7 |
125.955 |
|
N4 |
C5 |
H9 |
121.337 |
|
C5 |
C3 |
H8 |
132.662 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.