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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
B97D3/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.7424 |
-0.9859 |
0.0000 |
|
-0.5285 |
-1.1153 |
0.0000 |
| H2 |
-0.0052 |
2.1137 |
0.0000 |
|
1.8744 |
0.9768 |
0.0000 |
| C3 |
1.1223 |
0.2996 |
0.0000 |
|
-0.2557 |
1.1331 |
0.0000 |
| H4 |
2.1208 |
0.7086 |
0.0000 |
|
-0.3572 |
2.2074 |
0.0000 |
| C5 |
0.6382 |
-0.9875 |
0.0000 |
|
-1.1709 |
0.1067 |
0.0000 |
| H6 |
1.2012 |
-1.9100 |
0.0000 |
|
-2.2494 |
0.1770 |
0.0000 |
| H7 |
-2.1074 |
0.6664 |
0.0000 |
|
1.5687 |
-1.5571 |
0.0000 |
| C8 |
-1.0959 |
0.2846 |
0.0000 |
|
0.7609 |
-0.8384 |
0.0000 |
| N9 |
0.0000 |
1.1060 |
0.0000 |
|
0.9796 |
0.5135 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
H4 |
C5 |
H6 |
H7 |
C8 |
N9 |
| N1 |
| 3.1860 |
2.2649 |
3.3271 |
1.3806 |
2.1521 |
2.1432 |
1.3187 |
2.2197 |
| H2 |
3.1860 |
| 2.1358 |
2.5484 |
3.1672 |
4.2006 |
2.5523 |
2.1296 |
1.0076 |
| C3 |
2.2649 |
2.1358 |
|
1.0790 |
1.3751 |
2.2111 |
3.2505 |
2.2182 |
1.3819 |
| H4 |
3.3271 |
2.5484 |
1.0790 |
| 2.2527 |
2.7754 |
4.2285 |
3.2445 |
2.1577 |
| C5 |
1.3806 |
3.1672 |
1.3751 |
2.2527 |
|
1.0808 |
3.2053 |
2.1506 |
2.1886 |
| H6 |
2.1521 |
4.2006 |
2.2111 |
2.7754 |
1.0808 |
| 4.1934 |
3.1769 |
3.2465 |
| H7 |
2.1432 |
2.5523 |
3.2505 |
4.2285 |
3.2053 |
4.1934 |
|
1.0812 |
2.1528 |
| C8 |
1.3187 |
2.1296 |
2.2182 |
3.2445 |
2.1506 |
3.1769 |
1.0812 |
|
1.3696 |
| N9 |
2.2197 |
1.0076 |
1.3819 |
2.1577 |
2.1886 |
3.2465 |
2.1528 |
1.3696 |
|
Maximum atom distance is 4.2285Å
between atoms H4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
N4 |
69.919 |
|
N1 |
C3 |
C5 |
34.807 |
|
C2 |
N1 |
C3 |
42.038 |
|
C2 |
N4 |
C5 |
82.302 |
|
C3 |
C5 |
N4 |
20.548 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
42.075 |
|
N1 |
C3 |
H8 |
34.194 |
|
C2 |
N1 |
H6 |
102.051 |
|
C3 |
N1 |
H6 |
60.013 |
|
C3 |
C5 |
H9 |
37.564 |
|
N4 |
C2 |
H7 |
111.994 |
|
N4 |
C5 |
H9 |
58.113 |
|
C5 |
C3 |
H8 |
69.001 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.