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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
PBEPBEultrafine/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
-1.2092 |
0.3681 |
0.0000 |
|
1.1001 |
-0.6224 |
0.0000 |
C2 |
0.0000 |
1.1358 |
0.0000 |
|
-0.2472 |
-1.1085 |
0.0000 |
N3 |
1.1321 |
0.5019 |
0.0000 |
|
-1.2142 |
-0.2435 |
0.0000 |
C4 |
0.7316 |
-0.9033 |
0.0000 |
|
-0.5174 |
1.0409 |
0.0000 |
C5 |
-0.7707 |
-0.8576 |
0.0000 |
|
0.9389 |
0.6693 |
0.0000 |
H6 |
-0.0677 |
2.2285 |
0.0000 |
|
-0.4190 |
-2.1898 |
0.0000 |
H7 |
1.1463 |
-1.4250 |
0.8850 |
|
-0.8086 |
1.6403 |
0.8850 |
H8 |
1.1463 |
-1.4250 |
-0.8850 |
|
-0.8086 |
1.6403 |
-0.8850 |
H9 |
-1.4500 |
-1.7174 |
0.0000 |
|
1.7890 |
1.3606 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
N1 |
|
1.4323 |
2.3451 |
2.3201 |
1.3018 |
2.1827 |
3.0898 |
3.0898 |
2.0993 |
C2 |
1.4323 |
|
1.2974 |
2.1663 |
2.1372 |
1.0948 |
2.9419 |
2.9419 |
3.2005 |
N3 |
2.3451 |
1.2974 |
|
1.4612 |
2.3385 |
2.1025 |
2.1205 |
2.1205 |
3.4047 |
C4 |
2.3201 |
2.1663 |
1.4612 |
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1.5029 |
3.2322 |
1.1079 |
1.1079 |
2.3285 |
C5 |
1.3018 |
2.1372 |
2.3385 |
1.5029 |
| 3.1652 |
2.1863 |
2.1863 |
1.0958 |
H6 |
2.1827 |
1.0948 |
2.1025 |
3.2322 |
3.1652 |
| 3.9503 |
3.9503 |
4.1810 |
H7 |
3.0898 |
2.9419 |
2.1205 |
1.1079 |
2.1863 |
3.9503 |
| 1.7701 |
2.7585 |
H8 |
3.0898 |
2.9419 |
2.1205 |
1.1079 |
2.1863 |
3.9503 |
1.7701 |
| 2.7585 |
H9 |
2.0993 |
3.2005 |
3.4047 |
2.3285 |
1.0958 |
4.1810 |
2.7585 |
2.7585 |
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Maximum atom distance is 4.1810Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
N3 |
118.345 |
|
N1 |
C5 |
C4 |
111.428 |
C2 |
N1 |
C5 |
102.724 |
|
C2 |
N3 |
C4 |
103.336 |
N3 |
C4 |
C5 |
104.166 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
H6 |
118.865 |
|
N1 |
C5 |
H9 |
122.001 |
N3 |
C2 |
H6 |
122.790 |
|
N3 |
C4 |
H7 |
110.503 |
N3 |
C4 |
H8 |
110.503 |
|
C4 |
C5 |
H9 |
126.570 |
C5 |
C4 |
H7 |
112.859 |
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C5 |
C4 |
H8 |
112.859 |
H7 |
C4 |
H8 |
106.038 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.