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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
MP4=FULL/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.2150 |
0.3662 |
0.0000 |
|
1.1354 |
-0.5666 |
0.0000 |
| C2 |
0.0000 |
1.1492 |
0.0000 |
|
-0.1946 |
-1.1326 |
0.0000 |
| N3 |
1.1336 |
0.5054 |
0.0000 |
|
-1.2029 |
-0.3061 |
0.0000 |
| C4 |
0.7382 |
-0.9133 |
0.0000 |
|
-0.5729 |
1.0251 |
0.0000 |
| C5 |
-0.7727 |
-0.8652 |
0.0000 |
|
0.9081 |
0.7219 |
0.0000 |
| H6 |
-0.0688 |
2.2404 |
0.0000 |
|
-0.3116 |
-2.2197 |
0.0000 |
| H7 |
1.1486 |
-1.4209 |
0.8928 |
|
-0.8914 |
1.5948 |
0.8928 |
| H8 |
1.1486 |
-1.4209 |
-0.8928 |
|
-0.8914 |
1.5948 |
-0.8928 |
| H9 |
-1.4518 |
-1.7246 |
0.0000 |
|
1.7229 |
1.4539 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.4454 |
2.3527 |
2.3349 |
1.3084 |
2.1969 |
3.0947 |
3.0947 |
2.1042 |
| C2 |
1.4454 |
|
1.3037 |
2.1906 |
2.1576 |
1.0933 |
2.9533 |
2.9533 |
3.2198 |
| N3 |
2.3527 |
1.3037 |
|
1.4728 |
2.3480 |
2.1109 |
2.1232 |
2.1232 |
3.4143 |
| C4 |
2.3349 |
2.1906 |
1.4728 |
|
1.5117 |
3.2552 |
1.1060 |
1.1060 |
2.3355 |
| C5 |
1.3084 |
2.1576 |
2.3480 |
1.5117 |
| 3.1844 |
2.1903 |
2.1903 |
1.0953 |
| H6 |
2.1969 |
1.0933 |
2.1109 |
3.2552 |
3.1844 |
| 3.9603 |
3.9603 |
4.1993 |
| H7 |
3.0947 |
2.9533 |
2.1232 |
1.1060 |
2.1903 |
3.9603 |
| 1.7855 |
2.7661 |
| H8 |
3.0947 |
2.9533 |
2.1232 |
1.1060 |
2.1903 |
3.9603 |
1.7855 |
| 2.7661 |
| H9 |
2.1042 |
3.2198 |
3.4143 |
2.3355 |
1.0953 |
4.1993 |
2.7661 |
2.7661 |
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Maximum atom distance is 4.1993Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
N3 |
117.605 |
|
N1 |
C5 |
C4 |
111.576 |
|
C2 |
N1 |
C5 |
103.047 |
|
C2 |
N3 |
C4 |
104.016 |
|
N3 |
C4 |
C5 |
103.755 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H6 |
119.196 |
|
N1 |
C5 |
H9 |
121.930 |
|
N3 |
C2 |
H6 |
123.198 |
|
N3 |
C4 |
H7 |
110.027 |
|
N3 |
C4 |
H8 |
110.027 |
|
C4 |
C5 |
H9 |
126.494 |
|
C5 |
C4 |
H7 |
112.675 |
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C5 |
C4 |
H8 |
112.675 |
|
H7 |
C4 |
H8 |
107.653 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.