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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
MP2=FULL/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
1.1035 |
0.0000 |
|
0.9824 |
-0.5024 |
0.0000 |
| C2 |
-1.0907 |
0.2836 |
0.0000 |
|
-0.2442 |
-1.1002 |
0.0000 |
| C3 |
1.1188 |
0.3055 |
0.0000 |
|
0.7814 |
0.8570 |
0.0000 |
| N4 |
-0.7405 |
-0.9929 |
0.0000 |
|
-1.2211 |
-0.2072 |
0.0000 |
| C5 |
0.6348 |
-0.9828 |
0.0000 |
|
-0.5860 |
1.0127 |
0.0000 |
| H6 |
-0.0102 |
2.1153 |
0.0000 |
|
1.8787 |
-0.9723 |
0.0000 |
| H7 |
-2.1035 |
0.6633 |
0.0000 |
|
-0.3672 |
-2.1748 |
0.0000 |
| H8 |
2.1183 |
0.7136 |
0.0000 |
|
1.5998 |
1.5611 |
0.0000 |
| H9 |
1.2016 |
-1.9037 |
0.0000 |
|
-1.1478 |
1.9366 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3645 |
1.3742 |
2.2233 |
2.1807 |
1.0119 |
2.1490 |
2.1539 |
3.2383 |
| C2 |
1.3645 |
| 2.2096 |
1.3236 |
2.1404 |
2.1267 |
1.0816 |
3.2377 |
3.1684 |
| C3 |
1.3742 |
2.2096 |
| 2.2678 |
1.3763 |
2.1331 |
3.2420 |
1.0796 |
2.2107 |
| N4 |
2.2233 |
1.3236 |
2.2678 |
|
1.3753 |
3.1929 |
2.1449 |
3.3294 |
2.1450 |
| C5 |
2.1807 |
2.1404 |
1.3763 |
1.3753 |
| 3.1646 |
3.1950 |
2.2536 |
1.0813 |
| H6 |
1.0119 |
2.1267 |
2.1331 |
3.1929 |
3.1646 |
| 2.5476 |
2.5487 |
4.1977 |
| H7 |
2.1490 |
1.0816 |
3.2420 |
2.1449 |
3.1950 |
2.5476 |
| 4.2221 |
4.1848 |
| H8 |
2.1539 |
3.2377 |
1.0796 |
3.3294 |
2.2536 |
2.5487 |
4.2221 |
| 2.7732 |
| H9 |
3.2383 |
3.1684 |
2.2107 |
2.1450 |
1.0813 |
4.1977 |
4.1848 |
2.7732 |
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Maximum atom distance is 4.2221Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
N4 |
111.588 |
|
N1 |
C3 |
C5 |
104.910 |
|
C2 |
N1 |
C3 |
107.571 |
|
C2 |
N4 |
C5 |
104.926 |
|
C3 |
C5 |
N4 |
111.006 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
122.516 |
|
N1 |
C3 |
H8 |
122.296 |
|
C2 |
N1 |
H6 |
126.353 |
|
C3 |
N1 |
H6 |
126.076 |
|
C3 |
C5 |
H9 |
127.801 |
|
N4 |
C2 |
H7 |
125.896 |
|
N4 |
C5 |
H9 |
121.194 |
|
C5 |
C3 |
H8 |
132.794 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.