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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
MP2/3-21G
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 |
|
0.9984 |
0.5206 |
0.0000 |
| C2 |
-1.1163 |
0.2913 |
0.0000 |
|
0.7744 |
-0.8551 |
0.0000 |
| C3 |
1.1371 |
0.3022 |
0.0000 |
|
-0.2578 |
1.1480 |
0.0000 |
| N4 |
-0.7600 |
-1.0076 |
0.0000 |
|
-0.5420 |
-1.1398 |
0.0000 |
| C5 |
0.6601 |
-0.9972 |
0.0000 |
|
-1.1894 |
0.1242 |
0.0000 |
| H6 |
-0.0003 |
2.1391 |
0.0000 |
|
1.8968 |
0.9888 |
0.0000 |
| H7 |
-2.1257 |
0.6682 |
0.0000 |
|
1.5753 |
-1.5759 |
0.0000 |
| H8 |
2.1379 |
0.7015 |
0.0000 |
|
-0.3665 |
2.2200 |
0.0000 |
| H9 |
1.2229 |
-1.9152 |
0.0000 |
|
-2.2636 |
0.1988 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3939 |
1.4042 |
2.2649 |
2.2235 |
1.0131 |
2.1744 |
2.1797 |
3.2779 |
| C2 |
1.3939 |
| 2.2534 |
1.3469 |
2.1945 |
2.1586 |
1.0774 |
3.2800 |
3.2157 |
| C3 |
1.4042 |
2.2534 |
| 2.3054 |
1.3842 |
2.1605 |
3.2832 |
1.0775 |
2.2190 |
| N4 |
2.2649 |
1.3469 |
2.3054 |
|
1.4201 |
3.2371 |
2.1618 |
3.3644 |
2.1808 |
| C5 |
2.2235 |
2.1945 |
1.3842 |
1.4201 |
| 3.2050 |
3.2456 |
2.2516 |
1.0768 |
| H6 |
1.0131 |
2.1586 |
2.1605 |
3.2371 |
3.2050 |
| 2.5847 |
2.5765 |
4.2348 |
| H7 |
2.1744 |
1.0774 |
3.2832 |
2.1618 |
3.2456 |
2.5847 |
| 4.2637 |
4.2293 |
| H8 |
2.1797 |
3.2800 |
1.0775 |
3.3644 |
2.2516 |
2.5765 |
4.2637 |
| 2.7721 |
| H9 |
3.2779 |
3.2157 |
2.2190 |
2.1808 |
1.0768 |
4.2348 |
4.2293 |
2.7721 |
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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 |
111.448 |
|
N1 |
C3 |
C5 |
105.764 |
|
C2 |
N1 |
C3 |
107.291 |
|
C2 |
N4 |
C5 |
104.919 |
|
C3 |
C5 |
N4 |
110.578 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
122.740 |
|
N1 |
C3 |
H8 |
122.327 |
|
C2 |
N1 |
H6 |
126.770 |
|
C3 |
N1 |
H6 |
125.939 |
|
C3 |
C5 |
H9 |
128.328 |
|
N4 |
C2 |
H7 |
125.812 |
|
N4 |
C5 |
H9 |
121.094 |
|
C5 |
C3 |
H8 |
131.909 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.