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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 (2H-Imidazole)
1A1 C2V
1910171554
InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-2H,3H2 INChIKey=ACVSHQGHCWUJFU-UHFFFAOYSA-N
B2PLYP=FULLultrafine/6-31G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2034 |
|
1.2034 |
0.0000 |
0.0000 |
| N2 |
0.0000 |
0.9969 |
0.2821 |
|
0.2821 |
0.9969 |
0.0000 |
| N3 |
0.0000 |
-0.9969 |
0.2821 |
|
0.2821 |
-0.9969 |
0.0000 |
| C4 |
0.0000 |
0.7264 |
-0.9479 |
|
-0.9479 |
0.7264 |
0.0000 |
| C5 |
0.0000 |
-0.7264 |
-0.9479 |
|
-0.9479 |
-0.7264 |
0.0000 |
| H6 |
-0.8925 |
0.0000 |
1.8336 |
|
1.8336 |
0.0000 |
-0.8925 |
| H7 |
0.8925 |
0.0000 |
1.8336 |
|
1.8336 |
0.0000 |
0.8925 |
| H8 |
0.0000 |
1.4713 |
-1.7313 |
|
-1.7313 |
1.4713 |
0.0000 |
| H9 |
0.0000 |
-1.4713 |
-1.7313 |
|
-1.7313 |
-1.4713 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.3574 |
1.3574 |
2.2707 |
2.2707 |
1.0926 |
1.0926 |
3.2829 |
3.2829 |
| N2 |
1.3574 |
| 1.9938 |
1.2595 |
2.1173 |
2.0488 |
2.0488 |
2.0686 |
3.1852 |
| N3 |
1.3574 |
1.9938 |
| 2.1173 |
1.2595 |
2.0488 |
2.0488 |
3.1852 |
2.0686 |
| C4 |
2.2707 |
1.2595 |
2.1173 |
|
1.4528 |
3.0102 |
3.0102 |
1.0810 |
2.3331 |
| C5 |
2.2707 |
2.1173 |
1.2595 |
1.4528 |
| 3.0102 |
3.0102 |
2.3331 |
1.0810 |
| H6 |
1.0926 |
2.0488 |
2.0488 |
3.0102 |
3.0102 |
| 1.7851 |
3.9585 |
3.9585 |
| H7 |
1.0926 |
2.0488 |
2.0488 |
3.0102 |
3.0102 |
1.7851 |
| 3.9585 |
3.9585 |
| H8 |
3.2829 |
2.0686 |
3.1852 |
1.0810 |
2.3331 |
3.9585 |
3.9585 |
| 2.9425 |
| H9 |
3.2829 |
3.1852 |
2.0686 |
2.3331 |
1.0810 |
3.9585 |
3.9585 |
2.9425 |
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Maximum atom distance is 3.9585Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
C4 |
120.341 |
|
C1 |
N3 |
C5 |
120.341 |
|
N2 |
C1 |
N3 |
94.514 |
|
N2 |
C4 |
C5 |
102.402 |
|
N3 |
C5 |
C4 |
102.402 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H6 |
113.046 |
|
N2 |
C1 |
H7 |
113.046 |
|
N2 |
C4 |
H8 |
124.041 |
|
N3 |
C1 |
H6 |
113.046 |
|
N3 |
C1 |
H7 |
113.046 |
|
N3 |
C5 |
H9 |
124.041 |
|
C4 |
C5 |
H9 |
133.557 |
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C5 |
C4 |
H8 |
133.557 |
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H6 |
C1 |
H7 |
109.552 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.