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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/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
1.1019 |
0.0000 |
|
0.9738 |
0.5157 |
0.0000 |
| C2 |
-1.0882 |
0.2822 |
0.0000 |
|
0.7587 |
-0.8297 |
0.0000 |
| C3 |
1.1162 |
0.2974 |
0.0000 |
|
-0.2596 |
1.1256 |
0.0000 |
| N4 |
-0.7400 |
-0.9807 |
0.0000 |
|
-0.5204 |
-1.1129 |
0.0000 |
| C5 |
0.6346 |
-0.9819 |
0.0000 |
|
-1.1647 |
0.1013 |
0.0000 |
| H6 |
-0.0084 |
2.1065 |
0.0000 |
|
1.8655 |
0.9785 |
0.0000 |
| H7 |
-2.0967 |
0.6611 |
0.0000 |
|
1.5655 |
-1.5435 |
0.0000 |
| H8 |
2.1133 |
0.6986 |
0.0000 |
|
-0.3717 |
2.1945 |
0.0000 |
| H9 |
1.1962 |
-1.9004 |
0.0000 |
|
-2.2392 |
0.1677 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3624 |
1.3759 |
2.2102 |
2.1783 |
1.0047 |
2.1426 |
2.1514 |
3.2318 |
| C2 |
1.3624 |
| 2.2045 |
1.3100 |
2.1368 |
2.1200 |
1.0773 |
3.2285 |
3.1595 |
| C3 |
1.3759 |
2.2045 |
| 2.2537 |
1.3670 |
2.1302 |
3.2335 |
1.0748 |
2.1993 |
| N4 |
2.2102 |
1.3100 |
2.2537 |
|
1.3745 |
3.1727 |
2.1299 |
3.3108 |
2.1435 |
| C5 |
2.1783 |
2.1368 |
1.3670 |
1.3745 |
| 3.1547 |
3.1874 |
2.2385 |
1.0766 |
| H6 |
1.0047 |
2.1200 |
2.1302 |
3.1727 |
3.1547 |
| 2.5398 |
2.5463 |
4.1841 |
| H7 |
2.1426 |
1.0773 |
3.2335 |
2.1299 |
3.1874 |
2.5398 |
| 4.2102 |
4.1719 |
| H8 |
2.1514 |
3.2285 |
1.0748 |
3.3108 |
2.2385 |
2.5463 |
4.2102 |
| 2.7561 |
| H9 |
3.2318 |
3.1595 |
2.1993 |
2.1435 |
1.0766 |
4.1841 |
4.1719 |
2.7561 |
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Maximum atom distance is 4.2102Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
N4 |
111.571 |
|
N1 |
C3 |
C5 |
105.151 |
|
C2 |
N1 |
C3 |
107.231 |
|
C2 |
N4 |
C5 |
105.468 |
|
C3 |
C5 |
N4 |
110.579 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
122.416 |
|
N1 |
C3 |
H8 |
122.302 |
|
C2 |
N1 |
H6 |
126.511 |
|
C3 |
N1 |
H6 |
126.258 |
|
C3 |
C5 |
H9 |
127.926 |
|
N4 |
C2 |
H7 |
126.013 |
|
N4 |
C5 |
H9 |
121.495 |
|
C5 |
C3 |
H8 |
132.548 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.