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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
B97D3/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.7443 |
-0.9897 |
0.0000 |
|
-1.2257 |
-0.1767 |
0.0000 |
| H2 |
-0.0039 |
2.1187 |
0.0000 |
|
1.8559 |
-1.0221 |
0.0000 |
| C3 |
1.1250 |
0.3016 |
0.0000 |
|
0.8054 |
0.8414 |
0.0000 |
| H4 |
2.1250 |
0.7121 |
0.0000 |
|
1.6461 |
1.5208 |
0.0000 |
| C5 |
0.6382 |
-0.9878 |
0.0000 |
|
-0.5593 |
1.0345 |
0.0000 |
| H6 |
1.2020 |
-1.9123 |
0.0000 |
|
-1.0988 |
1.9734 |
0.0000 |
| H7 |
-2.1103 |
0.6651 |
0.0000 |
|
-0.4315 |
-2.1702 |
0.0000 |
| C8 |
-1.0969 |
0.2832 |
0.0000 |
|
-0.2791 |
-1.0980 |
0.0000 |
| N9 |
0.0000 |
1.1089 |
0.0000 |
|
0.9723 |
-0.5332 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
H4 |
C5 |
H6 |
H7 |
C8 |
N9 |
| N1 |
| 3.1954 |
2.2720 |
3.3360 |
1.3825 |
2.1539 |
2.1458 |
1.3209 |
2.2267 |
| H2 |
3.1954 |
| 2.1392 |
2.5516 |
3.1722 |
4.2075 |
2.5593 |
2.1363 |
1.0098 |
| C3 |
2.2720 |
2.1392 |
|
1.0809 |
1.3783 |
2.2153 |
3.2557 |
2.2220 |
1.3847 |
| H4 |
3.3360 |
2.5516 |
1.0809 |
| 2.2584 |
2.7819 |
4.2355 |
3.2503 |
2.1617 |
| C5 |
1.3825 |
3.1722 |
1.3783 |
2.2584 |
|
1.0828 |
3.2073 |
2.1508 |
2.1917 |
| H6 |
2.1539 |
4.2075 |
2.2153 |
2.7819 |
1.0828 |
| 4.1970 |
3.1789 |
3.2516 |
| H7 |
2.1458 |
2.5593 |
3.2557 |
4.2355 |
3.2073 |
4.1970 |
|
1.0830 |
2.1565 |
| C8 |
1.3209 |
2.1363 |
2.2220 |
3.2503 |
2.1508 |
3.1789 |
1.0830 |
|
1.3729 |
| N9 |
2.2267 |
1.0098 |
1.3847 |
2.1617 |
2.1917 |
3.2516 |
2.1565 |
1.3729 |
|
Maximum atom distance is 4.2355Å
between atoms H4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
N4 |
69.943 |
|
N1 |
C3 |
C5 |
34.679 |
|
C2 |
N1 |
C3 |
41.964 |
|
C2 |
N4 |
C5 |
82.281 |
|
C3 |
C5 |
N4 |
20.490 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
41.994 |
|
N1 |
C3 |
H8 |
34.163 |
|
C2 |
N1 |
H6 |
101.963 |
|
C3 |
N1 |
H6 |
59.998 |
|
C3 |
C5 |
H9 |
37.612 |
|
N4 |
C2 |
H7 |
111.937 |
|
N4 |
C5 |
H9 |
58.102 |
|
C5 |
C3 |
H8 |
68.842 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.