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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
HSEh1PBE/6-31G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.1965 |
|
1.1965 |
0.0000 |
0.0000 |
| N2 |
0.0000 |
0.9964 |
0.2812 |
|
0.2812 |
0.9964 |
0.0000 |
| N3 |
0.0000 |
-0.9964 |
0.2812 |
|
0.2812 |
-0.9964 |
0.0000 |
| C4 |
0.0000 |
0.7249 |
-0.9435 |
|
-0.9435 |
0.7249 |
0.0000 |
| C5 |
0.0000 |
-0.7249 |
-0.9435 |
|
-0.9435 |
-0.7249 |
0.0000 |
| H6 |
-0.8925 |
0.0000 |
1.8332 |
|
1.8332 |
0.0000 |
-0.8925 |
| H7 |
0.8925 |
0.0000 |
1.8332 |
|
1.8332 |
0.0000 |
0.8925 |
| H8 |
0.0000 |
1.4712 |
-1.7303 |
|
-1.7303 |
1.4712 |
0.0000 |
| H9 |
0.0000 |
-1.4712 |
-1.7303 |
|
-1.7303 |
-1.4712 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.3530 |
1.3530 |
2.2594 |
2.2594 |
1.0963 |
1.0963 |
3.2758 |
3.2758 |
| N2 |
1.3530 |
| 1.9928 |
1.2544 |
2.1125 |
2.0489 |
2.0489 |
2.0668 |
3.1836 |
| N3 |
1.3530 |
1.9928 |
| 2.1125 |
1.2544 |
2.0489 |
2.0489 |
3.1836 |
2.0668 |
| C4 |
2.2594 |
1.2544 |
2.1125 |
|
1.4499 |
3.0053 |
3.0053 |
1.0845 |
2.3328 |
| C5 |
2.2594 |
2.1125 |
1.2544 |
1.4499 |
| 3.0053 |
3.0053 |
2.3328 |
1.0845 |
| H6 |
1.0963 |
2.0489 |
2.0489 |
3.0053 |
3.0053 |
| 1.7851 |
3.9572 |
3.9572 |
| H7 |
1.0963 |
2.0489 |
2.0489 |
3.0053 |
3.0053 |
1.7851 |
| 3.9572 |
3.9572 |
| H8 |
3.2758 |
2.0668 |
3.1836 |
1.0845 |
2.3328 |
3.9572 |
3.9572 |
| 2.9424 |
| H9 |
3.2758 |
3.1836 |
2.0668 |
2.3328 |
1.0845 |
3.9572 |
3.9572 |
2.9424 |
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Maximum atom distance is 3.9572Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
C4 |
120.072 |
|
C1 |
N3 |
C5 |
120.072 |
|
N2 |
C1 |
N3 |
94.859 |
|
N2 |
C4 |
C5 |
102.499 |
|
N3 |
C5 |
C4 |
102.499 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H6 |
113.132 |
|
N2 |
C1 |
H7 |
113.132 |
|
N2 |
C4 |
H8 |
124.018 |
|
N3 |
C1 |
H6 |
113.132 |
|
N3 |
C1 |
H7 |
113.132 |
|
N3 |
C5 |
H9 |
124.018 |
|
C4 |
C5 |
H9 |
133.483 |
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C5 |
C4 |
H8 |
133.483 |
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H6 |
C1 |
H7 |
108.999 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.