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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
CCSD/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
1.1046 |
0.0000 |
|
0.9682 |
0.5319 |
0.0000 |
| C2 |
-1.0835 |
0.2809 |
0.0000 |
|
0.7678 |
-0.8144 |
0.0000 |
| C3 |
1.1163 |
0.2966 |
0.0000 |
|
-0.2775 |
1.1212 |
0.0000 |
| N4 |
-0.7454 |
-0.9812 |
0.0000 |
|
-0.5011 |
-1.1258 |
0.0000 |
| C5 |
0.6357 |
-0.9820 |
0.0000 |
|
-1.1668 |
0.0843 |
0.0000 |
| H6 |
-0.0122 |
2.1060 |
0.0000 |
|
1.8517 |
1.0033 |
0.0000 |
| H7 |
-2.0909 |
0.6613 |
0.0000 |
|
1.5864 |
-1.5142 |
0.0000 |
| H8 |
2.1137 |
0.6955 |
0.0000 |
|
-0.4081 |
2.1875 |
0.0000 |
| H9 |
1.1961 |
-1.9000 |
0.0000 |
|
-2.2411 |
0.1335 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3610 |
1.3781 |
2.2150 |
2.1813 |
1.0015 |
2.1374 |
2.1529 |
3.2339 |
| C2 |
1.3610 |
| 2.1998 |
1.3066 |
2.1331 |
2.1163 |
1.0769 |
3.2239 |
3.1547 |
| C3 |
1.3781 |
2.1998 |
| 2.2581 |
1.3660 |
2.1325 |
3.2279 |
1.0742 |
2.1980 |
| N4 |
2.2150 |
1.3066 |
2.2581 |
|
1.3811 |
3.1731 |
2.1233 |
3.3145 |
2.1479 |
| C5 |
2.1813 |
2.1331 |
1.3660 |
1.3811 |
| 3.1553 |
3.1835 |
2.2358 |
1.0755 |
| H6 |
1.0015 |
2.1163 |
2.1325 |
3.1731 |
3.1553 |
| 2.5315 |
2.5513 |
4.1842 |
| H7 |
2.1374 |
1.0769 |
3.2279 |
2.1233 |
3.1835 |
2.5315 |
| 4.2048 |
4.1671 |
| H8 |
2.1529 |
3.2239 |
1.0742 |
3.3145 |
2.2358 |
2.5513 |
4.2048 |
| 2.7530 |
| H9 |
3.2339 |
3.1547 |
2.1980 |
2.1479 |
1.0755 |
4.1842 |
4.1671 |
2.7530 |
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Maximum atom distance is 4.2048Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
N4 |
112.252 |
|
N1 |
C3 |
C5 |
105.295 |
|
C2 |
N1 |
C3 |
106.857 |
|
C2 |
N4 |
C5 |
105.028 |
|
C3 |
C5 |
N4 |
110.568 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
122.067 |
|
N1 |
C3 |
H8 |
122.304 |
|
C2 |
N1 |
H6 |
126.547 |
|
C3 |
N1 |
H6 |
126.596 |
|
C3 |
C5 |
H9 |
127.994 |
|
N4 |
C2 |
H7 |
125.681 |
|
N4 |
C5 |
H9 |
121.438 |
|
C5 |
C3 |
H8 |
132.402 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.