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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
ROMP2/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
1.1260 |
0.0000 |
|
0.9681 |
-0.5750 |
0.0000 |
| C2 |
-1.1163 |
0.2913 |
0.0000 |
|
-0.3196 |
-1.1085 |
0.0000 |
| C3 |
1.1371 |
0.3023 |
0.0000 |
|
0.8406 |
0.8233 |
0.0000 |
| N4 |
-0.7601 |
-1.0077 |
0.0000 |
|
-1.2546 |
-0.1389 |
0.0000 |
| C5 |
0.6602 |
-0.9972 |
0.0000 |
|
-0.5203 |
1.0768 |
0.0000 |
| H6 |
-0.0004 |
2.1391 |
0.0000 |
|
1.8390 |
-1.0926 |
0.0000 |
| H7 |
-2.1257 |
0.6682 |
0.0000 |
|
-0.5110 |
-2.1689 |
0.0000 |
| H8 |
2.1379 |
0.7017 |
0.0000 |
|
1.6950 |
1.4798 |
0.0000 |
| H9 |
1.2230 |
-1.9152 |
0.0000 |
|
-1.0221 |
2.0295 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3939 |
1.4041 |
2.2650 |
2.2235 |
1.0131 |
2.1744 |
2.1796 |
3.2779 |
| C2 |
1.3939 |
| 2.2534 |
1.3470 |
2.1946 |
2.1586 |
1.0774 |
3.2800 |
3.2158 |
| C3 |
1.4041 |
2.2534 |
| 2.3055 |
1.3843 |
2.1605 |
3.2832 |
1.0776 |
2.2191 |
| N4 |
2.2650 |
1.3470 |
2.3055 |
|
1.4203 |
3.2372 |
2.1618 |
3.3646 |
2.1809 |
| C5 |
2.2235 |
2.1946 |
1.3843 |
1.4203 |
| 3.2051 |
3.2457 |
2.2516 |
1.0768 |
| H6 |
1.0131 |
2.1586 |
2.1605 |
3.2372 |
3.2051 |
| 2.5847 |
2.5765 |
4.2348 |
| H7 |
2.1744 |
1.0774 |
3.2832 |
2.1618 |
3.2457 |
2.5847 |
| 4.2637 |
4.2294 |
| H8 |
2.1796 |
3.2800 |
1.0776 |
3.3646 |
2.2516 |
2.5765 |
4.2637 |
| 2.7722 |
| H9 |
3.2779 |
3.2158 |
2.2191 |
2.1809 |
1.0768 |
4.2348 |
4.2294 |
2.7722 |
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Maximum atom distance is 4.2637Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
N4 |
111.451 |
|
N1 |
C3 |
C5 |
105.767 |
|
C2 |
N1 |
C3 |
107.294 |
|
C2 |
N4 |
C5 |
104.912 |
|
C3 |
C5 |
N4 |
110.576 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
122.738 |
|
N1 |
C3 |
H8 |
122.325 |
|
C2 |
N1 |
H6 |
126.766 |
|
C3 |
N1 |
H6 |
125.940 |
|
C3 |
C5 |
H9 |
128.332 |
|
N4 |
C2 |
H7 |
125.811 |
|
N4 |
C5 |
H9 |
121.091 |
|
C5 |
C3 |
H8 |
131.908 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.