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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
HSEh1PBE/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
1.1017 |
0.0000 |
|
0.9819 |
0.4996 |
0.0000 |
| C2 |
-1.0853 |
0.2814 |
0.0000 |
|
0.7430 |
-0.8397 |
0.0000 |
| C3 |
1.1164 |
0.3026 |
0.0000 |
|
-0.2366 |
1.1322 |
0.0000 |
| N4 |
-0.7403 |
-0.9858 |
0.0000 |
|
-0.5428 |
-1.1068 |
0.0000 |
| C5 |
0.6312 |
-0.9822 |
0.0000 |
|
-1.1617 |
0.1171 |
0.0000 |
| H6 |
-0.0114 |
2.1117 |
0.0000 |
|
1.8872 |
0.9475 |
0.0000 |
| H7 |
-2.1036 |
0.6645 |
0.0000 |
|
1.5462 |
-1.5734 |
0.0000 |
| H8 |
2.1220 |
0.7110 |
0.0000 |
|
-0.3288 |
2.2137 |
0.0000 |
| H9 |
1.2010 |
-1.9087 |
0.0000 |
|
-2.2458 |
0.2047 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3604 |
1.3729 |
2.2148 |
2.1774 |
1.0100 |
2.1485 |
2.1577 |
3.2411 |
| C2 |
1.3604 |
| 2.2018 |
1.3133 |
2.1315 |
2.1221 |
1.0879 |
3.2360 |
3.1660 |
| C3 |
1.3729 |
2.2018 |
| 2.2599 |
1.3734 |
2.1318 |
3.2403 |
1.0854 |
2.2130 |
| N4 |
2.2148 |
1.3133 |
2.2599 |
|
1.3715 |
3.1820 |
2.1405 |
3.3274 |
2.1495 |
| C5 |
2.1774 |
2.1315 |
1.3734 |
1.3715 |
| 3.1599 |
3.1923 |
2.2560 |
1.0877 |
| H6 |
1.0100 |
2.1221 |
2.1318 |
3.1820 |
3.1599 |
| 2.5439 |
2.5522 |
4.1992 |
| H7 |
2.1485 |
1.0879 |
3.2403 |
2.1405 |
3.1923 |
2.5439 |
| 4.2259 |
4.1883 |
| H8 |
2.1577 |
3.2360 |
1.0854 |
3.3274 |
2.2560 |
2.5522 |
4.2259 |
| 2.7769 |
| H9 |
3.2411 |
3.1660 |
2.2130 |
2.1495 |
1.0877 |
4.1992 |
4.1883 |
2.7769 |
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Maximum atom distance is 4.2259Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
N4 |
111.851 |
|
N1 |
C3 |
C5 |
104.905 |
|
C2 |
N1 |
C3 |
107.324 |
|
C2 |
N4 |
C5 |
105.083 |
|
C3 |
C5 |
N4 |
110.837 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
122.300 |
|
N1 |
C3 |
H8 |
122.306 |
|
C2 |
N1 |
H6 |
126.436 |
|
C3 |
N1 |
H6 |
126.241 |
|
C3 |
C5 |
H9 |
127.722 |
|
N4 |
C2 |
H7 |
125.849 |
|
N4 |
C5 |
H9 |
121.441 |
|
C5 |
C3 |
H8 |
132.789 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.