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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 (4H-Imidazole)
1A' CS
1910171554
InChI=1S/C3H4N2/c1-2-5-3-4-1/h1,3H,2H2 INChIKey=LGRQUXHYJBFGTM-UHFFFAOYSA-N
HF/CEP-121G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.1942 |
0.3443 |
0.0000 |
|
-1.0961 |
0.5858 |
0.0000 |
| C2 |
0.0000 |
1.1306 |
0.0000 |
|
0.2358 |
1.1057 |
0.0000 |
| N3 |
1.1025 |
0.5130 |
0.0000 |
|
1.1853 |
0.2718 |
0.0000 |
| C4 |
0.7440 |
-0.8969 |
0.0000 |
|
0.5406 |
-1.0323 |
0.0000 |
| C5 |
-0.7657 |
-0.8507 |
0.0000 |
|
-0.9263 |
-0.6723 |
0.0000 |
| H6 |
-0.0847 |
2.2035 |
0.0000 |
|
0.3768 |
2.1727 |
0.0000 |
| H7 |
1.1416 |
-1.4003 |
0.8784 |
|
0.8245 |
-1.6076 |
0.8784 |
| H8 |
1.1416 |
-1.4003 |
-0.8784 |
|
0.8245 |
-1.6076 |
-0.8784 |
| H9 |
-1.4266 |
-1.7026 |
0.0000 |
|
-1.7503 |
-1.3677 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.4298 |
2.3029 |
2.3016 |
1.2695 |
2.1651 |
3.0449 |
3.0449 |
2.0601 |
| C2 |
1.4298 |
|
1.2637 |
2.1597 |
2.1241 |
1.0763 |
2.9121 |
2.9121 |
3.1721 |
| N3 |
2.3029 |
1.2637 |
|
1.4548 |
2.3130 |
2.0657 |
2.1057 |
2.1057 |
3.3624 |
| C4 |
2.3016 |
2.1597 |
1.4548 |
|
1.5104 |
3.2093 |
1.0877 |
1.0877 |
2.3152 |
| C5 |
1.2695 |
2.1241 |
2.3130 |
1.5104 |
| 3.1292 |
2.1706 |
2.1706 |
1.0782 |
| H6 |
2.1651 |
1.0763 |
2.0657 |
3.2093 |
3.1292 |
| 3.9068 |
3.9068 |
4.1302 |
| H7 |
3.0449 |
2.9121 |
2.1057 |
1.0877 |
2.1706 |
3.9068 |
| 1.7567 |
2.7310 |
| H8 |
3.0449 |
2.9121 |
2.1057 |
1.0877 |
2.1706 |
3.9068 |
1.7567 |
| 2.7310 |
| H9 |
2.0601 |
3.1721 |
3.3624 |
2.3152 |
1.0782 |
4.1302 |
2.7310 |
2.7310 |
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Maximum atom distance is 4.1302Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
N3 |
117.387 |
|
N1 |
C5 |
C4 |
111.480 |
|
C2 |
N1 |
C5 |
103.634 |
|
C2 |
N3 |
C4 |
104.984 |
|
N3 |
C4 |
C5 |
102.515 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H6 |
118.848 |
|
N1 |
C5 |
H9 |
122.474 |
|
N3 |
C2 |
H6 |
123.765 |
|
N3 |
C4 |
H7 |
111.003 |
|
N3 |
C4 |
H8 |
111.003 |
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C4 |
C5 |
H9 |
126.046 |
|
C5 |
C4 |
H7 |
112.309 |
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C5 |
C4 |
H8 |
112.309 |
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H7 |
C4 |
H8 |
107.714 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.