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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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Geometry for C3H4N2 (4H-Imidazole)
1A' CS
1910171554
InChI=1S/C3H4N2/c1-2-5-3-4-1/h1,3H,2H2 INChIKey=LGRQUXHYJBFGTM-UHFFFAOYSA-N
B3LYP/CEP-121G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
-1.2212 |
0.3609 |
0.0000 |
|
1.1478 |
-0.5516 |
0.0000 |
C2 |
0.0000 |
1.1721 |
0.0000 |
|
-0.1875 |
-1.1570 |
0.0000 |
N3 |
1.1365 |
0.5180 |
0.0000 |
|
-1.2048 |
-0.3295 |
0.0000 |
C4 |
0.7463 |
-0.9279 |
0.0000 |
|
-0.5883 |
1.0354 |
0.0000 |
C5 |
-0.7789 |
-0.8802 |
0.0000 |
|
0.9097 |
0.7443 |
0.0000 |
H6 |
-0.0798 |
2.2523 |
0.0000 |
|
-0.2814 |
-2.2361 |
0.0000 |
H7 |
1.1612 |
-1.4289 |
0.8858 |
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-0.9177 |
1.5962 |
0.8858 |
H8 |
1.1612 |
-1.4289 |
-0.8858 |
|
-0.9177 |
1.5962 |
-0.8858 |
H9 |
-1.4541 |
-1.7305 |
0.0000 |
|
1.7122 |
1.4757 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
N1 |
|
1.4661 |
2.3630 |
2.3521 |
1.3176 |
2.2091 |
3.1087 |
3.1087 |
2.1044 |
C2 |
1.4661 |
|
1.3113 |
2.2287 |
2.1952 |
1.0831 |
2.9830 |
2.9830 |
3.2465 |
N3 |
2.3630 |
1.3113 |
|
1.4977 |
2.3715 |
2.1184 |
2.1391 |
2.1391 |
3.4304 |
C4 |
2.3521 |
2.2287 |
1.4977 |
|
1.5260 |
3.2858 |
1.0990 |
1.0990 |
2.3422 |
C5 |
1.3176 |
2.1952 |
2.3715 |
1.5260 |
| 3.2096 |
2.2022 |
2.2022 |
1.0858 |
H6 |
2.2091 |
1.0831 |
2.1184 |
3.2858 |
3.2096 |
| 3.9845 |
3.9845 |
4.2133 |
H7 |
3.1087 |
2.9830 |
2.1391 |
1.0990 |
2.2022 |
3.9845 |
| 1.7716 |
2.7777 |
H8 |
3.1087 |
2.9830 |
2.1391 |
1.0990 |
2.2022 |
3.9845 |
1.7716 |
| 2.7777 |
H9 |
2.1044 |
3.2465 |
3.4304 |
2.3422 |
1.0858 |
4.2133 |
2.7777 |
2.7777 |
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Maximum atom distance is 4.2133Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
N3 |
116.483 |
|
N1 |
C5 |
C4 |
111.405 |
C2 |
N1 |
C5 |
103.980 |
|
C2 |
N3 |
C4 |
104.819 |
N3 |
C4 |
C5 |
103.313 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
H6 |
119.367 |
|
N1 |
C5 |
H9 |
121.934 |
N3 |
C2 |
H6 |
124.149 |
|
N3 |
C4 |
H7 |
109.984 |
N3 |
C4 |
H8 |
109.984 |
|
C4 |
C5 |
H9 |
126.662 |
C5 |
C4 |
H7 |
113.052 |
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C5 |
C4 |
H8 |
113.052 |
H7 |
C4 |
H8 |
107.418 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.