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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
MP4=FULL/6-311G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2102 |
|
1.2102 |
0.0000 |
0.0000 |
| N2 |
0.0000 |
0.9973 |
0.2838 |
|
0.2838 |
0.9973 |
0.0000 |
| N3 |
0.0000 |
-0.9973 |
0.2838 |
|
0.2838 |
-0.9973 |
0.0000 |
| C4 |
0.0000 |
0.7319 |
-0.9532 |
|
-0.9532 |
0.7319 |
0.0000 |
| C5 |
0.0000 |
-0.7319 |
-0.9532 |
|
-0.9532 |
-0.7319 |
0.0000 |
| H6 |
-0.9002 |
0.0000 |
1.8345 |
|
1.8345 |
0.0000 |
-0.9002 |
| H7 |
0.9002 |
0.0000 |
1.8345 |
|
1.8345 |
0.0000 |
0.9002 |
| H8 |
0.0000 |
1.4866 |
-1.7326 |
|
-1.7326 |
1.4866 |
0.0000 |
| H9 |
0.0000 |
-1.4866 |
-1.7326 |
|
-1.7326 |
-1.4866 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.3612 |
1.3612 |
2.2838 |
2.2838 |
1.0955 |
1.0955 |
3.2969 |
3.2969 |
| N2 |
1.3612 |
| 1.9946 |
1.2651 |
2.1261 |
2.0517 |
2.0517 |
2.0749 |
3.1993 |
| N3 |
1.3612 |
1.9946 |
| 2.1261 |
1.2651 |
2.0517 |
2.0517 |
3.1993 |
2.0749 |
| C4 |
2.2838 |
1.2651 |
2.1261 |
|
1.4639 |
3.0195 |
3.0195 |
1.0849 |
2.3515 |
| C5 |
2.2838 |
2.1261 |
1.2651 |
1.4639 |
| 3.0195 |
3.0195 |
2.3515 |
1.0849 |
| H6 |
1.0955 |
2.0517 |
2.0517 |
3.0195 |
3.0195 |
| 1.8003 |
3.9679 |
3.9679 |
| H7 |
1.0955 |
2.0517 |
2.0517 |
3.0195 |
3.0195 |
1.8003 |
| 3.9679 |
3.9679 |
| H8 |
3.2969 |
2.0749 |
3.1993 |
1.0849 |
2.3515 |
3.9679 |
3.9679 |
| 2.9732 |
| H9 |
3.2969 |
3.1993 |
2.0749 |
2.3515 |
1.0849 |
3.9679 |
3.9679 |
2.9732 |
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Maximum atom distance is 3.9679Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
C4 |
120.783 |
|
C1 |
N3 |
C5 |
120.783 |
|
N2 |
C1 |
N3 |
94.220 |
|
N2 |
C4 |
C5 |
102.107 |
|
N3 |
C5 |
C4 |
102.107 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H6 |
112.822 |
|
N2 |
C1 |
H7 |
112.822 |
|
N2 |
C4 |
H8 |
123.817 |
|
N3 |
C1 |
H6 |
112.822 |
|
N3 |
C1 |
H7 |
112.822 |
|
N3 |
C5 |
H9 |
123.817 |
|
C4 |
C5 |
H9 |
134.076 |
|
C5 |
C4 |
H8 |
134.076 |
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H6 |
C1 |
H7 |
110.513 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.