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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
mPW1PW91/6-311G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.1947 |
|
1.1947 |
0.0000 |
0.0000 |
| N2 |
0.0000 |
0.9964 |
0.2800 |
|
0.2800 |
0.9964 |
0.0000 |
| N3 |
0.0000 |
-0.9964 |
0.2800 |
|
0.2800 |
-0.9964 |
0.0000 |
| C4 |
0.0000 |
0.7250 |
-0.9411 |
|
-0.9411 |
0.7250 |
0.0000 |
| C5 |
0.0000 |
-0.7250 |
-0.9411 |
|
-0.9411 |
-0.7250 |
0.0000 |
| H6 |
-0.8910 |
0.0000 |
1.8288 |
|
1.8288 |
0.0000 |
-0.8910 |
| H7 |
0.8910 |
0.0000 |
1.8288 |
|
1.8288 |
0.0000 |
0.8910 |
| H8 |
0.0000 |
1.4696 |
-1.7261 |
|
-1.7261 |
1.4696 |
0.0000 |
| H9 |
0.0000 |
-1.4696 |
-1.7261 |
|
-1.7261 |
-1.4696 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.3526 |
1.3526 |
2.2555 |
2.2555 |
1.0936 |
1.0936 |
3.2697 |
3.2697 |
| N2 |
1.3526 |
| 1.9927 |
1.2509 |
2.1105 |
2.0459 |
2.0459 |
2.0612 |
3.1789 |
| N3 |
1.3526 |
1.9927 |
| 2.1105 |
1.2509 |
2.0459 |
2.0459 |
3.1789 |
2.0612 |
| C4 |
2.2555 |
1.2509 |
2.1105 |
|
1.4500 |
2.9987 |
2.9987 |
1.0820 |
2.3308 |
| C5 |
2.2555 |
2.1105 |
1.2509 |
1.4500 |
| 2.9987 |
2.9987 |
2.3308 |
1.0820 |
| H6 |
1.0936 |
2.0459 |
2.0459 |
2.9987 |
2.9987 |
| 1.7820 |
3.9486 |
3.9486 |
| H7 |
1.0936 |
2.0459 |
2.0459 |
2.9987 |
2.9987 |
1.7820 |
| 3.9486 |
3.9486 |
| H8 |
3.2697 |
2.0612 |
3.1789 |
1.0820 |
2.3308 |
3.9486 |
3.9486 |
| 2.9392 |
| H9 |
3.2697 |
3.1789 |
2.0612 |
2.3308 |
1.0820 |
3.9486 |
3.9486 |
2.9392 |
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Maximum atom distance is 3.9486Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
C4 |
120.024 |
|
C1 |
N3 |
C5 |
120.024 |
|
N2 |
C1 |
N3 |
94.894 |
|
N2 |
C4 |
C5 |
102.529 |
|
N3 |
C5 |
C4 |
102.529 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H6 |
113.088 |
|
N2 |
C1 |
H7 |
113.088 |
|
N2 |
C4 |
H8 |
123.983 |
|
N3 |
C1 |
H6 |
113.088 |
|
N3 |
C1 |
H7 |
113.088 |
|
N3 |
C5 |
H9 |
123.983 |
|
C4 |
C5 |
H9 |
133.488 |
|
C5 |
C4 |
H8 |
133.488 |
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H6 |
C1 |
H7 |
109.120 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.