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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
wB97X-D/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
1.1101 |
0.0000 |
|
0.9721 |
0.5359 |
0.0000 |
| C2 |
-1.1075 |
0.2926 |
0.0000 |
|
0.7909 |
-0.8287 |
0.0000 |
| C3 |
1.1271 |
0.2903 |
0.0000 |
|
-0.2900 |
1.1272 |
0.0000 |
| N4 |
-0.7474 |
-0.9779 |
0.0000 |
|
-0.4955 |
-1.1267 |
0.0000 |
| C5 |
0.6492 |
-0.9965 |
0.0000 |
|
-1.1861 |
0.0875 |
0.0000 |
| H6 |
-0.0004 |
2.1185 |
0.0000 |
|
1.8554 |
1.0225 |
0.0000 |
| H7 |
-2.1152 |
0.6720 |
0.0000 |
|
1.6097 |
-1.5279 |
0.0000 |
| H8 |
2.1276 |
0.6818 |
0.0000 |
|
-0.4301 |
2.1924 |
0.0000 |
| H9 |
1.2071 |
-1.9157 |
0.0000 |
|
-2.2605 |
0.1322 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3766 |
1.3937 |
2.2177 |
2.2043 |
1.0084 |
2.1601 |
2.1703 |
3.2577 |
| C2 |
1.3766 |
| 2.2347 |
1.3205 |
2.1790 |
2.1354 |
1.0767 |
3.2585 |
3.1991 |
| C3 |
1.3937 |
2.2347 |
| 2.2632 |
1.3726 |
2.1479 |
3.2647 |
1.0744 |
2.2075 |
| N4 |
2.2177 |
1.3205 |
2.2632 |
|
1.3968 |
3.1852 |
2.1431 |
3.3197 |
2.1679 |
| C5 |
2.2043 |
2.1790 |
1.3726 |
1.3968 |
| 3.1820 |
3.2289 |
2.2366 |
1.0753 |
| H6 |
1.0084 |
2.1354 |
2.1479 |
3.1852 |
3.1820 |
| 2.5622 |
2.5675 |
4.2110 |
| H7 |
2.1601 |
1.0767 |
3.2647 |
2.1431 |
3.2289 |
2.5622 |
| 4.2428 |
4.2112 |
| H8 |
2.1703 |
3.2585 |
1.0744 |
3.3197 |
2.2366 |
2.5675 |
4.2428 |
| 2.7558 |
| H9 |
3.2577 |
3.1991 |
2.2075 |
2.1679 |
1.0753 |
4.2110 |
4.2112 |
2.7558 |
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Maximum atom distance is 4.2428Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
N4 |
110.607 |
|
N1 |
C3 |
C5 |
105.655 |
|
C2 |
N1 |
C3 |
107.539 |
|
C2 |
N4 |
C5 |
106.586 |
|
C3 |
C5 |
N4 |
109.613 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
122.933 |
|
N1 |
C3 |
H8 |
122.597 |
|
C2 |
N1 |
H6 |
126.412 |
|
C3 |
N1 |
H6 |
126.049 |
|
C3 |
C5 |
H9 |
128.371 |
|
N4 |
C2 |
H7 |
126.459 |
|
N4 |
C5 |
H9 |
122.016 |
|
C5 |
C3 |
H8 |
131.748 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.