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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
QCISD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
1.1071 |
0.0000 |
|
0.9757 |
0.5232 |
0.0000 |
| C2 |
-1.0893 |
0.2823 |
0.0000 |
|
0.7636 |
-0.8266 |
0.0000 |
| C3 |
1.1218 |
0.2987 |
0.0000 |
|
-0.2669 |
1.1298 |
0.0000 |
| N4 |
-0.7476 |
-0.9880 |
0.0000 |
|
-0.5174 |
-1.1258 |
0.0000 |
| C5 |
0.6380 |
-0.9827 |
0.0000 |
|
-1.1676 |
0.0979 |
0.0000 |
| H6 |
-0.0107 |
2.1177 |
0.0000 |
|
1.8713 |
0.9914 |
0.0000 |
| H7 |
-2.1041 |
0.6629 |
0.0000 |
|
1.5786 |
-1.5410 |
0.0000 |
| H8 |
2.1245 |
0.7039 |
0.0000 |
|
-0.3837 |
2.2050 |
0.0000 |
| H9 |
1.2004 |
-1.9084 |
0.0000 |
|
-2.2491 |
0.1560 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3664 |
1.3827 |
2.2245 |
2.1850 |
1.0106 |
2.1505 |
2.1625 |
3.2456 |
| C2 |
1.3664 |
| 2.2112 |
1.3154 |
2.1410 |
2.1289 |
1.0838 |
3.2414 |
3.1689 |
| C3 |
1.3827 |
2.2112 |
| 2.2694 |
1.3697 |
2.1427 |
3.2464 |
1.0815 |
2.2085 |
| N4 |
2.2245 |
1.3154 |
2.2694 |
|
1.3857 |
3.1919 |
2.1367 |
3.3334 |
2.1545 |
| C5 |
2.1850 |
2.1410 |
1.3697 |
1.3857 |
| 3.1675 |
3.1980 |
2.2481 |
1.0831 |
| H6 |
1.0106 |
2.1289 |
2.1427 |
3.1919 |
3.1675 |
| 2.5493 |
2.5609 |
4.2043 |
| H7 |
2.1505 |
1.0838 |
3.2464 |
2.1367 |
3.1980 |
2.5493 |
| 4.2288 |
4.1870 |
| H8 |
2.1625 |
3.2414 |
1.0815 |
3.3334 |
2.2481 |
2.5609 |
4.2288 |
| 2.7709 |
| H9 |
3.2456 |
3.1689 |
2.2085 |
2.1545 |
1.0831 |
4.2043 |
4.1870 |
2.7709 |
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Maximum atom distance is 4.2288Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
N4 |
112.075 |
|
N1 |
C3 |
C5 |
105.094 |
|
C2 |
N1 |
C3 |
107.092 |
|
C2 |
N4 |
C5 |
104.837 |
|
C3 |
C5 |
N4 |
110.901 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
122.311 |
|
N1 |
C3 |
H8 |
122.222 |
|
C2 |
N1 |
H6 |
126.526 |
|
C3 |
N1 |
H6 |
126.383 |
|
C3 |
C5 |
H9 |
128.039 |
|
N4 |
C2 |
H7 |
125.614 |
|
N4 |
C5 |
H9 |
121.059 |
|
C5 |
C3 |
H8 |
132.684 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.