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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/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
1.1190 |
0.0000 |
|
0.9858 |
0.5295 |
0.0000 |
| C2 |
-1.1108 |
0.2882 |
0.0000 |
|
0.7795 |
-0.8421 |
0.0000 |
| C3 |
1.1316 |
0.2975 |
0.0000 |
|
-0.2734 |
1.1377 |
0.0000 |
| N4 |
-0.7545 |
-0.9958 |
0.0000 |
|
-0.5202 |
-1.1358 |
0.0000 |
| C5 |
0.6546 |
-0.9927 |
0.0000 |
|
-1.1843 |
0.1070 |
0.0000 |
| H6 |
0.0013 |
2.1300 |
0.0000 |
|
1.8758 |
1.0091 |
0.0000 |
| H7 |
-2.1170 |
0.6653 |
0.0000 |
|
1.5878 |
-1.5501 |
0.0000 |
| H8 |
2.1300 |
0.6934 |
0.0000 |
|
-0.3971 |
2.2045 |
0.0000 |
| H9 |
1.2138 |
-1.9095 |
0.0000 |
|
-2.2566 |
0.1657 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3871 |
1.3984 |
2.2453 |
2.2108 |
1.0110 |
2.1650 |
2.1721 |
3.2627 |
| C2 |
1.3871 |
| 2.2424 |
1.3325 |
2.1811 |
2.1515 |
1.0745 |
3.2660 |
3.1990 |
| C3 |
1.3984 |
2.2424 |
| 2.2869 |
1.3755 |
2.1531 |
3.2693 |
1.0740 |
2.2086 |
| N4 |
2.2453 |
1.3325 |
2.2869 |
|
1.4091 |
3.2158 |
2.1484 |
3.3426 |
2.1701 |
| C5 |
2.2108 |
2.1811 |
1.3755 |
1.4091 |
| 3.1903 |
3.2296 |
2.2404 |
1.0739 |
| H6 |
1.0110 |
2.1515 |
2.1531 |
3.2158 |
3.1903 |
| 2.5754 |
2.5681 |
4.2176 |
| H7 |
2.1650 |
1.0745 |
3.2693 |
2.1484 |
3.2296 |
2.5754 |
| 4.2470 |
4.2100 |
| H8 |
2.1721 |
3.2660 |
1.0740 |
3.3426 |
2.2404 |
2.5681 |
4.2470 |
| 2.7594 |
| H9 |
3.2627 |
3.1990 |
2.2086 |
2.1701 |
1.0739 |
4.2176 |
4.2100 |
2.7594 |
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Maximum atom distance is 4.2470Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
N4 |
111.285 |
|
N1 |
C3 |
C5 |
105.689 |
|
C2 |
N1 |
C3 |
107.227 |
|
C2 |
N4 |
C5 |
105.385 |
|
C3 |
C5 |
N4 |
110.414 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
122.662 |
|
N1 |
C3 |
H8 |
122.392 |
|
C2 |
N1 |
H6 |
126.870 |
|
C3 |
N1 |
H6 |
125.903 |
|
C3 |
C5 |
H9 |
128.330 |
|
N4 |
C2 |
H7 |
126.052 |
|
N4 |
C5 |
H9 |
121.256 |
|
C5 |
C3 |
H8 |
131.919 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.