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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
PBEPBE/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.7419 |
-0.9881 |
0.0000 |
|
-1.2160 |
-0.2190 |
0.0000 |
| H2 |
-0.0072 |
2.1184 |
0.0000 |
|
1.8894 |
-0.9581 |
0.0000 |
| C3 |
1.1214 |
0.3015 |
0.0000 |
|
0.7731 |
0.8665 |
0.0000 |
| H4 |
2.1251 |
0.7105 |
0.0000 |
|
1.5894 |
1.5794 |
0.0000 |
| C5 |
0.6370 |
-0.9875 |
0.0000 |
|
-0.5961 |
1.0126 |
0.0000 |
| H6 |
1.2037 |
-1.9136 |
0.0000 |
|
-1.1689 |
1.9350 |
0.0000 |
| H7 |
-2.1111 |
0.6683 |
0.0000 |
|
-0.3512 |
-2.1863 |
0.0000 |
| C8 |
-1.0946 |
0.2853 |
0.0000 |
|
-0.2368 |
-1.1061 |
0.0000 |
| N9 |
0.0000 |
1.1053 |
0.0000 |
|
0.9875 |
-0.4965 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
H4 |
C5 |
H6 |
H7 |
C8 |
N9 |
| N1 |
| 3.1922 |
2.2660 |
3.3323 |
1.3788 |
2.1545 |
2.1490 |
1.3213 |
2.2209 |
| H2 |
3.1922 |
| 2.1389 |
2.5552 |
3.1720 |
4.2099 |
2.5552 |
2.1313 |
1.0131 |
| C3 |
2.2660 |
2.1389 |
|
1.0838 |
1.3769 |
2.2166 |
3.2532 |
2.2160 |
1.3797 |
| H4 |
3.3323 |
2.5552 |
1.0838 |
| 2.2577 |
2.7811 |
4.2363 |
3.2476 |
2.1614 |
| C5 |
1.3788 |
3.1720 |
1.3769 |
2.2577 |
|
1.0858 |
3.2083 |
2.1490 |
2.1875 |
| H6 |
2.1545 |
4.2099 |
2.2166 |
2.7811 |
1.0858 |
| 4.2016 |
3.1807 |
3.2500 |
| H7 |
2.1490 |
2.5552 |
3.2532 |
4.2363 |
3.2083 |
4.2016 |
|
1.0863 |
2.1558 |
| C8 |
1.3213 |
2.1313 |
2.2160 |
3.2476 |
2.1490 |
3.1807 |
1.0863 |
|
1.3677 |
| N9 |
2.2209 |
1.0131 |
1.3797 |
2.1614 |
2.1875 |
3.2500 |
2.1558 |
1.3677 |
|
Maximum atom distance is 4.2363Å
between atoms H4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
N4 |
69.869 |
|
N1 |
C3 |
C5 |
34.715 |
|
C2 |
N1 |
C3 |
42.008 |
|
C2 |
N4 |
C5 |
82.204 |
|
C3 |
C5 |
N4 |
20.634 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
42.118 |
|
N1 |
C3 |
H8 |
34.268 |
|
C2 |
N1 |
H6 |
102.135 |
|
C3 |
N1 |
H6 |
60.127 |
|
C3 |
C5 |
H9 |
37.527 |
|
N4 |
C2 |
H7 |
111.986 |
|
N4 |
C5 |
H9 |
58.160 |
|
C5 |
C3 |
H8 |
68.983 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.