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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
BLYP/aug-cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2145 |
|
1.2145 |
0.0000 |
0.0000 |
| N2 |
0.0000 |
0.9975 |
0.2852 |
|
0.2852 |
0.9975 |
0.0000 |
| N3 |
0.0000 |
-0.9975 |
0.2852 |
|
0.2852 |
-0.9975 |
0.0000 |
| C4 |
0.0000 |
0.7335 |
-0.9587 |
|
-0.9587 |
0.7335 |
0.0000 |
| C5 |
0.0000 |
-0.7335 |
-0.9587 |
|
-0.9587 |
-0.7335 |
0.0000 |
| H6 |
-0.9018 |
0.0000 |
1.8584 |
|
1.8584 |
0.0000 |
-0.9018 |
| H7 |
0.9018 |
0.0000 |
1.8584 |
|
1.8584 |
0.0000 |
0.9018 |
| H8 |
0.0000 |
1.4952 |
-1.7463 |
|
-1.7463 |
1.4952 |
0.0000 |
| H9 |
0.0000 |
-1.4952 |
-1.7463 |
|
-1.7463 |
-1.4952 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.3633 |
1.3633 |
2.2936 |
2.2936 |
1.1080 |
1.1080 |
3.3170 |
3.3170 |
| N2 |
1.3633 |
| 1.9950 |
1.2715 |
2.1316 |
2.0696 |
2.0696 |
2.0916 |
3.2157 |
| N3 |
1.3633 |
1.9950 |
| 2.1316 |
1.2715 |
2.0696 |
2.0696 |
3.2157 |
2.0916 |
| C4 |
2.2936 |
1.2715 |
2.1316 |
|
1.4670 |
3.0474 |
3.0474 |
1.0957 |
2.3638 |
| C5 |
2.2936 |
2.1316 |
1.2715 |
1.4670 |
| 3.0474 |
3.0474 |
2.3638 |
1.0957 |
| H6 |
1.1080 |
2.0696 |
2.0696 |
3.0474 |
3.0474 |
| 1.8035 |
4.0053 |
4.0053 |
| H7 |
1.1080 |
2.0696 |
2.0696 |
3.0474 |
3.0474 |
1.8035 |
| 4.0053 |
4.0053 |
| H8 |
3.3170 |
2.0916 |
3.2157 |
1.0957 |
2.3638 |
4.0053 |
4.0053 |
| 2.9903 |
| H9 |
3.3170 |
3.2157 |
2.0916 |
2.3638 |
1.0957 |
4.0053 |
4.0053 |
2.9903 |
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Maximum atom distance is 4.0053Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
C4 |
120.991 |
|
C1 |
N3 |
C5 |
120.991 |
|
N2 |
C1 |
N3 |
94.053 |
|
N2 |
C4 |
C5 |
101.983 |
|
N3 |
C5 |
C4 |
101.983 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H6 |
113.335 |
|
N2 |
C1 |
H7 |
113.335 |
|
N2 |
C4 |
H8 |
123.980 |
|
N3 |
C1 |
H6 |
113.335 |
|
N3 |
C1 |
H7 |
113.335 |
|
N3 |
C5 |
H9 |
123.980 |
|
C4 |
C5 |
H9 |
134.037 |
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C5 |
C4 |
H8 |
134.037 |
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H6 |
C1 |
H7 |
108.946 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.