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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 (1H-Imidazole)
1A' CS
1910171554
InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5) INChIKey=RAXXELZNTBOGNW-UHFFFAOYSA-N
MP4/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
1.1101 |
0.0000 |
|
0.9989 |
0.4843 |
0.0000 |
| C2 |
-1.0941 |
0.2836 |
0.0000 |
|
0.7325 |
-0.8608 |
0.0000 |
| C3 |
1.1250 |
0.3039 |
0.0000 |
|
-0.2173 |
1.1449 |
0.0000 |
| N4 |
-0.7476 |
-0.9959 |
0.0000 |
|
-0.5700 |
-1.1072 |
0.0000 |
| C5 |
0.6394 |
-0.9858 |
0.0000 |
|
-1.1660 |
0.1453 |
0.0000 |
| H6 |
-0.0104 |
2.1234 |
0.0000 |
|
1.9152 |
0.9170 |
0.0000 |
| H7 |
-2.1102 |
0.6655 |
0.0000 |
|
1.5194 |
-1.6085 |
0.0000 |
| H8 |
2.1277 |
0.7137 |
0.0000 |
|
-0.2860 |
2.2259 |
0.0000 |
| H9 |
1.2043 |
-1.9119 |
0.0000 |
|
-2.2458 |
0.2496 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3712 |
1.3840 |
2.2348 |
2.1913 |
1.0133 |
2.1565 |
2.1643 |
3.2532 |
| C2 |
1.3712 |
| 2.2192 |
1.3256 |
2.1486 |
2.1353 |
1.0855 |
3.2504 |
3.1785 |
| C3 |
1.3840 |
2.2192 |
| 2.2795 |
1.3781 |
2.1447 |
3.2553 |
1.0832 |
2.2172 |
| N4 |
2.2348 |
1.3256 |
2.2795 |
|
1.3871 |
3.2053 |
2.1487 |
3.3451 |
2.1562 |
| C5 |
2.1913 |
2.1486 |
1.3781 |
1.3871 |
| 3.1764 |
3.2074 |
2.2590 |
1.0848 |
| H6 |
1.0133 |
2.1353 |
2.1447 |
3.2053 |
3.1764 |
| 2.5563 |
2.5610 |
4.2142 |
| H7 |
2.1565 |
1.0855 |
3.2553 |
2.1487 |
3.2074 |
2.5563 |
| 4.2381 |
4.1987 |
| H8 |
2.1643 |
3.2504 |
1.0832 |
3.3451 |
2.2590 |
2.5610 |
4.2381 |
| 2.7832 |
| H9 |
3.2532 |
3.1785 |
2.2172 |
2.1562 |
1.0848 |
4.2142 |
4.1987 |
2.7832 |
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Maximum atom distance is 4.2381Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
N4 |
111.917 |
|
N1 |
C3 |
C5 |
104.998 |
|
C2 |
N1 |
C3 |
107.302 |
|
C2 |
N4 |
C5 |
104.735 |
|
C3 |
C5 |
N4 |
111.049 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
122.327 |
|
N1 |
C3 |
H8 |
122.143 |
|
C2 |
N1 |
H6 |
126.482 |
|
C3 |
N1 |
H6 |
126.216 |
|
C3 |
C5 |
H9 |
127.988 |
|
N4 |
C2 |
H7 |
125.756 |
|
N4 |
C5 |
H9 |
120.963 |
|
C5 |
C3 |
H8 |
132.859 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.