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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
B2PLYP=FULL/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
1.1053 |
0.0000 |
|
0.9743 |
-0.5220 |
0.0000 |
| C2 |
-1.0898 |
0.2820 |
0.0000 |
|
-0.2661 |
-1.0938 |
0.0000 |
| C3 |
1.1198 |
0.3010 |
0.0000 |
|
0.7941 |
0.8449 |
0.0000 |
| N4 |
-0.7429 |
-0.9883 |
0.0000 |
|
-1.2220 |
-0.1881 |
0.0000 |
| C5 |
0.6355 |
-0.9826 |
0.0000 |
|
-0.5660 |
1.0242 |
0.0000 |
| H6 |
-0.0101 |
2.1115 |
0.0000 |
|
1.8564 |
-1.0060 |
0.0000 |
| H7 |
-2.0988 |
0.6625 |
0.0000 |
|
-0.4072 |
-2.1629 |
0.0000 |
| H8 |
2.1169 |
0.7056 |
0.0000 |
|
1.6216 |
1.5327 |
0.0000 |
| H9 |
1.1994 |
-1.9012 |
0.0000 |
|
-1.1095 |
1.9551 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3658 |
1.3787 |
2.2215 |
2.1825 |
1.0062 |
2.1450 |
2.1543 |
3.2370 |
| C2 |
1.3658 |
| 2.2097 |
1.3168 |
2.1391 |
2.1243 |
1.0783 |
3.2345 |
3.1634 |
| C3 |
1.3787 |
2.2097 |
| 2.2653 |
1.3720 |
2.1341 |
3.2388 |
1.0760 |
2.2037 |
| N4 |
2.2215 |
1.3168 |
2.2653 |
|
1.3784 |
3.1852 |
2.1362 |
3.3238 |
2.1462 |
| C5 |
2.1825 |
2.1391 |
1.3720 |
1.3784 |
| 3.1607 |
3.1910 |
2.2460 |
1.0779 |
| H6 |
1.0062 |
2.1243 |
2.1341 |
3.1852 |
3.1607 |
| 2.5421 |
2.5496 |
4.1910 |
| H7 |
2.1450 |
1.0783 |
3.2388 |
2.1362 |
3.1910 |
2.5421 |
| 4.2159 |
4.1774 |
| H8 |
2.1543 |
3.2345 |
1.0760 |
3.3238 |
2.2460 |
2.5496 |
4.2159 |
| 2.7636 |
| H9 |
3.2370 |
3.1634 |
2.2037 |
2.1462 |
1.0779 |
4.1910 |
4.1774 |
2.7636 |
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Maximum atom distance is 4.2159Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
N4 |
111.795 |
|
N1 |
C3 |
C5 |
105.018 |
|
C2 |
N1 |
C3 |
107.242 |
|
C2 |
N4 |
C5 |
105.040 |
|
C3 |
C5 |
N4 |
110.905 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
122.270 |
|
N1 |
C3 |
H8 |
122.226 |
|
C2 |
N1 |
H6 |
126.496 |
|
C3 |
N1 |
H6 |
126.262 |
|
C3 |
C5 |
H9 |
127.786 |
|
N4 |
C2 |
H7 |
125.935 |
|
N4 |
C5 |
H9 |
121.309 |
|
C5 |
C3 |
H8 |
132.755 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.