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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 (2H-Imidazole)
1A1 C2V
1910171554
InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-2H,3H2 INChIKey=ACVSHQGHCWUJFU-UHFFFAOYSA-N
CCSD(T)/6-31+G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2147 |
|
1.2147 |
0.0000 |
0.0000 |
| N2 |
0.0000 |
0.9976 |
0.2840 |
|
0.2840 |
0.9976 |
0.0000 |
| N3 |
0.0000 |
-0.9976 |
0.2840 |
|
0.2840 |
-0.9976 |
0.0000 |
| C4 |
0.0000 |
0.7289 |
-0.9560 |
|
-0.9560 |
0.7289 |
0.0000 |
| C5 |
0.0000 |
-0.7289 |
-0.9560 |
|
-0.9560 |
-0.7289 |
0.0000 |
| H6 |
-0.8963 |
0.0000 |
1.8378 |
|
1.8378 |
0.0000 |
-0.8963 |
| H7 |
0.8963 |
0.0000 |
1.8378 |
|
1.8378 |
0.0000 |
0.8963 |
| H8 |
0.0000 |
1.4785 |
-1.7337 |
|
-1.7337 |
1.4785 |
0.0000 |
| H9 |
0.0000 |
-1.4785 |
-1.7337 |
|
-1.7337 |
-1.4785 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.3643 |
1.3643 |
2.2898 |
2.2898 |
1.0917 |
1.0917 |
3.2983 |
3.2983 |
| N2 |
1.3643 |
| 1.9952 |
1.2688 |
2.1256 |
2.0525 |
2.0525 |
2.0742 |
3.1941 |
| N3 |
1.3643 |
1.9952 |
| 2.1256 |
1.2688 |
2.0525 |
2.0525 |
3.1941 |
2.0742 |
| C4 |
2.2898 |
1.2688 |
2.1256 |
|
1.4577 |
3.0233 |
3.0233 |
1.0802 |
2.3404 |
| C5 |
2.2898 |
2.1256 |
1.2688 |
1.4577 |
| 3.0233 |
3.0233 |
2.3404 |
1.0802 |
| H6 |
1.0917 |
2.0525 |
2.0525 |
3.0233 |
3.0233 |
| 1.7927 |
3.9680 |
3.9680 |
| H7 |
1.0917 |
2.0525 |
2.0525 |
3.0233 |
3.0233 |
1.7927 |
| 3.9680 |
3.9680 |
| H8 |
3.2983 |
2.0742 |
3.1941 |
1.0802 |
2.3404 |
3.9680 |
3.9680 |
| 2.9571 |
| H9 |
3.2983 |
3.1941 |
2.0742 |
2.3404 |
1.0802 |
3.9680 |
3.9680 |
2.9571 |
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Maximum atom distance is 3.9680Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
C4 |
120.785 |
|
C1 |
N3 |
C5 |
120.785 |
|
N2 |
C1 |
N3 |
93.975 |
|
N2 |
C4 |
C5 |
102.228 |
|
N3 |
C5 |
C4 |
102.228 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H6 |
112.917 |
|
N2 |
C1 |
H7 |
112.917 |
|
N2 |
C4 |
H8 |
123.821 |
|
N3 |
C1 |
H6 |
112.917 |
|
N3 |
C1 |
H7 |
112.917 |
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N3 |
C5 |
H9 |
123.821 |
|
C4 |
C5 |
H9 |
133.951 |
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C5 |
C4 |
H8 |
133.951 |
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H6 |
C1 |
H7 |
110.385 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.