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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 (1H-Imidazole)
1A' CS
1910171554
InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5) INChIKey=RAXXELZNTBOGNW-UHFFFAOYSA-N
MP4=FULL/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
1.1039 |
0.0000 |
|
0.9770 |
0.5139 |
0.0000 |
| C2 |
-1.0869 |
0.2826 |
0.0000 |
|
0.7562 |
-0.8304 |
0.0000 |
| C3 |
1.1168 |
0.3017 |
0.0000 |
|
-0.2529 |
1.1289 |
0.0000 |
| N4 |
-0.7424 |
-0.9885 |
0.0000 |
|
-0.5293 |
-1.1172 |
0.0000 |
| C5 |
0.6349 |
-0.9819 |
0.0000 |
|
-1.1646 |
0.1048 |
0.0000 |
| H6 |
-0.0111 |
2.1068 |
0.0000 |
|
1.8697 |
0.9710 |
0.0000 |
| H7 |
-2.0910 |
0.6620 |
0.0000 |
|
1.5593 |
-1.5424 |
0.0000 |
| H8 |
2.1101 |
0.7030 |
0.0000 |
|
-0.3601 |
2.1948 |
0.0000 |
| H9 |
1.1998 |
-1.8939 |
0.0000 |
|
-2.2346 |
0.1802 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3623 |
1.3751 |
2.2202 |
2.1803 |
1.0030 |
2.1372 |
2.1478 |
3.2289 |
| C2 |
1.3623 |
| 2.2039 |
1.3170 |
2.1363 |
2.1178 |
1.0733 |
3.2245 |
3.1569 |
| C3 |
1.3751 |
2.2039 |
| 2.2631 |
1.3711 |
2.1285 |
3.2280 |
1.0712 |
2.1971 |
| N4 |
2.2202 |
1.3170 |
2.2631 |
|
1.3773 |
3.1806 |
2.1314 |
3.3163 |
2.1428 |
| C5 |
2.1803 |
2.1363 |
1.3711 |
1.3773 |
| 3.1556 |
3.1832 |
2.2395 |
1.0727 |
| H6 |
1.0030 |
2.1178 |
2.1285 |
3.1806 |
3.1556 |
| 2.5325 |
2.5436 |
4.1799 |
| H7 |
2.1372 |
1.0733 |
3.2280 |
2.1314 |
3.1832 |
2.5325 |
| 4.2013 |
4.1667 |
| H8 |
2.1478 |
3.2245 |
1.0712 |
3.3163 |
2.2395 |
2.5436 |
4.2013 |
| 2.7518 |
| H9 |
3.2289 |
3.1569 |
2.1971 |
2.1428 |
1.0727 |
4.1799 |
4.1667 |
2.7518 |
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Maximum atom distance is 4.2013Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
N4 |
111.907 |
|
N1 |
C3 |
C5 |
105.109 |
|
C2 |
N1 |
C3 |
107.239 |
|
C2 |
N4 |
C5 |
104.891 |
|
C3 |
C5 |
N4 |
110.854 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
122.228 |
|
N1 |
C3 |
H8 |
122.312 |
|
C2 |
N1 |
H6 |
126.441 |
|
C3 |
N1 |
H6 |
126.320 |
|
C3 |
C5 |
H9 |
127.647 |
|
N4 |
C2 |
H7 |
125.865 |
|
N4 |
C5 |
H9 |
121.500 |
|
C5 |
C3 |
H8 |
132.579 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.