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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
B1B95/3-21G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2139 |
|
1.2139 |
0.0000 |
0.0000 |
| N2 |
0.0000 |
0.9978 |
0.2808 |
|
0.2808 |
0.9978 |
0.0000 |
| N3 |
0.0000 |
-0.9978 |
0.2808 |
|
0.2808 |
-0.9978 |
0.0000 |
| C4 |
0.0000 |
0.7363 |
-0.9499 |
|
-0.9499 |
0.7363 |
0.0000 |
| C5 |
0.0000 |
-0.7363 |
-0.9499 |
|
-0.9499 |
-0.7363 |
0.0000 |
| H6 |
-0.8969 |
0.0000 |
1.8343 |
|
1.8343 |
0.0000 |
-0.8969 |
| H7 |
0.8969 |
0.0000 |
1.8343 |
|
1.8343 |
0.0000 |
0.8969 |
| H8 |
0.0000 |
1.4637 |
-1.7423 |
|
-1.7423 |
1.4637 |
0.0000 |
| H9 |
0.0000 |
-1.4637 |
-1.7423 |
|
-1.7423 |
-1.4637 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.3660 |
1.3660 |
2.2856 |
2.2856 |
1.0905 |
1.0905 |
3.2987 |
3.2987 |
| N2 |
1.3660 |
| 1.9955 |
1.2581 |
2.1264 |
2.0526 |
2.0526 |
2.0761 |
3.1862 |
| N3 |
1.3660 |
1.9955 |
| 2.1264 |
1.2581 |
2.0526 |
2.0526 |
3.1862 |
2.0761 |
| C4 |
2.2856 |
1.2581 |
2.1264 |
|
1.4726 |
3.0163 |
3.0163 |
1.0757 |
2.3383 |
| C5 |
2.2856 |
2.1264 |
1.2581 |
1.4726 |
| 3.0163 |
3.0163 |
2.3383 |
1.0757 |
| H6 |
1.0905 |
2.0526 |
2.0526 |
3.0163 |
3.0163 |
| 1.7937 |
3.9672 |
3.9672 |
| H7 |
1.0905 |
2.0526 |
2.0526 |
3.0163 |
3.0163 |
1.7937 |
| 3.9672 |
3.9672 |
| H8 |
3.2987 |
2.0761 |
3.1862 |
1.0757 |
2.3383 |
3.9672 |
3.9672 |
| 2.9273 |
| H9 |
3.2987 |
3.1862 |
2.0761 |
2.3383 |
1.0757 |
3.9672 |
3.9672 |
2.9273 |
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Maximum atom distance is 3.9672Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
C4 |
121.086 |
|
C1 |
N3 |
C5 |
121.086 |
|
N2 |
C1 |
N3 |
93.839 |
|
N2 |
C4 |
C5 |
101.995 |
|
N3 |
C5 |
C4 |
101.995 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H6 |
112.866 |
|
N2 |
C1 |
H7 |
112.866 |
|
N2 |
C4 |
H8 |
125.458 |
|
N3 |
C1 |
H6 |
112.866 |
|
N3 |
C1 |
H7 |
112.866 |
|
N3 |
C5 |
H9 |
125.458 |
|
C4 |
C5 |
H9 |
132.547 |
|
C5 |
C4 |
H8 |
132.547 |
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H6 |
C1 |
H7 |
110.651 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.