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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
B3LYP/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
1.1017 |
0.0000 |
|
0.9806 |
-0.5023 |
0.0000 |
| C2 |
-1.0891 |
0.2827 |
0.0000 |
|
-0.2449 |
-1.0983 |
0.0000 |
| C3 |
1.1165 |
0.2969 |
0.0000 |
|
0.7733 |
0.8583 |
0.0000 |
| N4 |
-0.7398 |
-0.9798 |
0.0000 |
|
-1.2094 |
-0.2117 |
0.0000 |
| C5 |
0.6352 |
-0.9826 |
0.0000 |
|
-0.5850 |
1.0133 |
0.0000 |
| H6 |
-0.0086 |
2.1063 |
0.0000 |
|
1.8707 |
-0.9679 |
0.0000 |
| H7 |
-2.0975 |
0.6615 |
0.0000 |
|
-0.3674 |
-2.1685 |
0.0000 |
| H8 |
2.1135 |
0.6979 |
0.0000 |
|
1.5847 |
1.5630 |
0.0000 |
| H9 |
1.1962 |
-1.9012 |
0.0000 |
|
-1.1468 |
1.9314 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3627 |
1.3763 |
2.2091 |
2.1789 |
1.0046 |
2.1432 |
2.1518 |
3.2324 |
| C2 |
1.3627 |
| 2.2056 |
1.3100 |
2.1388 |
2.1196 |
1.0772 |
3.2295 |
3.1611 |
| C3 |
1.3763 |
2.2056 |
| 2.2529 |
1.3670 |
2.1306 |
3.2346 |
1.0747 |
2.1996 |
| N4 |
2.2091 |
1.3100 |
2.2529 |
|
1.3750 |
3.1715 |
2.1301 |
3.3100 |
2.1440 |
| C5 |
2.1789 |
2.1388 |
1.3670 |
1.3750 |
| 3.1553 |
3.1892 |
2.2383 |
1.0764 |
| H6 |
1.0046 |
2.1196 |
2.1306 |
3.1715 |
3.1553 |
| 2.5398 |
2.5470 |
4.1847 |
| H7 |
2.1432 |
1.0772 |
3.2346 |
2.1301 |
3.1892 |
2.5398 |
| 4.2112 |
4.1732 |
| H8 |
2.1518 |
3.2295 |
1.0747 |
3.3100 |
2.2383 |
2.5470 |
4.2112 |
| 2.7563 |
| H9 |
3.2324 |
3.1611 |
2.1996 |
2.1440 |
1.0764 |
4.1847 |
4.1732 |
2.7563 |
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Maximum atom distance is 4.2112Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
N4 |
111.475 |
|
N1 |
C3 |
C5 |
105.172 |
|
C2 |
N1 |
C3 |
107.274 |
|
C2 |
N4 |
C5 |
105.582 |
|
C3 |
C5 |
N4 |
110.498 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
122.471 |
|
N1 |
C3 |
H8 |
122.305 |
|
C2 |
N1 |
H6 |
126.448 |
|
C3 |
N1 |
H6 |
126.278 |
|
C3 |
C5 |
H9 |
127.974 |
|
N4 |
C2 |
H7 |
126.054 |
|
N4 |
C5 |
H9 |
121.528 |
|
C5 |
C3 |
H8 |
132.523 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.