|
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
CISD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
1.0987 |
0.0000 |
|
0.9599 |
-0.5346 |
0.0000 |
| C2 |
-1.0811 |
0.2807 |
0.0000 |
|
-0.2808 |
-1.0811 |
0.0000 |
| C3 |
1.1133 |
0.2950 |
0.0000 |
|
0.7995 |
0.8291 |
0.0000 |
| N4 |
-0.7416 |
-0.9774 |
0.0000 |
|
-1.2148 |
-0.1723 |
0.0000 |
| C5 |
0.6329 |
-0.9769 |
0.0000 |
|
-0.5455 |
1.0282 |
0.0000 |
| H6 |
-0.0116 |
2.1010 |
0.0000 |
|
1.8298 |
-1.0325 |
0.0000 |
| H7 |
-2.0888 |
0.6586 |
0.0000 |
|
-0.4410 |
-2.1453 |
0.0000 |
| H8 |
2.1101 |
0.6943 |
0.0000 |
|
1.6333 |
1.5056 |
0.0000 |
| H9 |
1.1910 |
-1.8961 |
0.0000 |
|
-1.0769 |
1.9631 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3557 |
1.3731 |
2.2046 |
2.1699 |
1.0023 |
2.1347 |
2.1485 |
3.2229 |
| C2 |
1.3557 |
| 2.1945 |
1.3032 |
2.1259 |
2.1112 |
1.0762 |
3.2180 |
3.1466 |
| C3 |
1.3731 |
2.1945 |
| 2.2494 |
1.3596 |
2.1277 |
3.2227 |
1.0738 |
2.1924 |
| N4 |
2.2046 |
1.3032 |
2.2494 |
|
1.3745 |
3.1638 |
2.1193 |
3.3056 |
2.1398 |
| C5 |
2.1699 |
2.1259 |
1.3596 |
1.3745 |
| 3.1446 |
3.1753 |
2.2305 |
1.0754 |
| H6 |
1.0023 |
2.1112 |
2.1277 |
3.1638 |
3.1446 |
| 2.5289 |
2.5457 |
4.1740 |
| H7 |
2.1347 |
1.0762 |
3.2227 |
2.1193 |
3.1753 |
2.5289 |
| 4.1991 |
4.1573 |
| H8 |
2.1485 |
3.2180 |
1.0738 |
3.3056 |
2.2305 |
2.5457 |
4.1991 |
| 2.7486 |
| H9 |
3.2229 |
3.1466 |
2.1924 |
2.1398 |
1.0754 |
4.1740 |
4.1573 |
2.7486 |
|
Maximum atom distance is 4.1991Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
N4 |
112.007 |
|
N1 |
C3 |
C5 |
105.131 |
|
C2 |
N1 |
C3 |
107.064 |
|
C2 |
N4 |
C5 |
105.080 |
|
C3 |
C5 |
N4 |
110.718 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
122.334 |
|
N1 |
C3 |
H8 |
122.345 |
|
C2 |
N1 |
H6 |
126.447 |
|
C3 |
N1 |
H6 |
126.489 |
|
C3 |
C5 |
H9 |
128.041 |
|
N4 |
C2 |
H7 |
125.659 |
|
N4 |
C5 |
H9 |
121.242 |
|
C5 |
C3 |
H8 |
132.524 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.