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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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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/cc-pVDZ
Point group is C2v
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.0000 |
0.0000 |
1.2050 |
N2 |
0.0000 |
0.9969 |
0.2831 |
N3 |
0.0000 |
-0.9969 |
0.2831 |
C4 |
0.0000 |
0.7293 |
-0.9503 |
C5 |
0.0000 |
-0.7293 |
-0.9503 |
H6 |
-0.8980 |
0.0000 |
1.8408 |
H7 |
0.8980 |
0.0000 |
1.8408 |
H8 |
0.0000 |
1.4853 |
-1.7355 |
H9 |
0.0000 |
-1.4853 |
-1.7355 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.3579 |
1.3579 |
2.2753 |
2.2753 |
1.1003 |
1.1003 |
3.2943 |
3.2943 |
N2 |
1.3579 |
| 1.9939 |
1.2621 |
2.1215 |
2.0559 |
2.0559 |
2.0768 |
3.1994 |
N3 |
1.3579 |
1.9939 |
| 2.1215 |
1.2621 |
2.0559 |
2.0559 |
3.1994 |
2.0768 |
C4 |
2.2753 |
1.2621 |
2.1215 |
|
1.4585 |
3.0213 |
3.0213 |
1.0900 |
2.3496 |
C5 |
2.2753 |
2.1215 |
1.2621 |
1.4585 |
| 3.0213 |
3.0213 |
2.3496 |
1.0900 |
H6 |
1.1003 |
2.0559 |
2.0559 |
3.0213 |
3.0213 |
| 1.7960 |
3.9752 |
3.9752 |
H7 |
1.1003 |
2.0559 |
2.0559 |
3.0213 |
3.0213 |
1.7960 |
| 3.9752 |
3.9752 |
H8 |
3.2943 |
2.0768 |
3.1994 |
1.0900 |
2.3496 |
3.9752 |
3.9752 |
| 2.9705 |
H9 |
3.2943 |
3.1994 |
2.0768 |
2.3496 |
1.0900 |
3.9752 |
3.9752 |
2.9705 |
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Maximum atom distance is 3.9752Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
C4 |
120.515 |
|
C1 |
N3 |
C5 |
120.515 |
N2 |
C1 |
N3 |
94.479 |
|
N2 |
C4 |
C5 |
102.246 |
N3 |
C5 |
C4 |
102.246 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
H6 |
113.099 |
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N2 |
C1 |
H7 |
113.099 |
N2 |
C4 |
H8 |
123.839 |
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N3 |
C1 |
H6 |
113.099 |
N3 |
C1 |
H7 |
113.099 |
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N3 |
C5 |
H9 |
123.839 |
C4 |
C5 |
H9 |
133.916 |
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C5 |
C4 |
H8 |
133.916 |
H6 |
C1 |
H7 |
109.401 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.