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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/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
1.1113 |
0.0000 |
|
0.9863 |
-0.5121 |
0.0000 |
| C2 |
-1.0899 |
0.2815 |
0.0000 |
|
-0.2524 |
-1.0970 |
0.0000 |
| C3 |
1.1221 |
0.3025 |
0.0000 |
|
0.7855 |
0.8565 |
0.0000 |
| N4 |
-0.7471 |
-0.9901 |
0.0000 |
|
-1.2230 |
-0.2068 |
0.0000 |
| C5 |
0.6372 |
-0.9889 |
0.0000 |
|
-0.5841 |
1.0213 |
0.0000 |
| H6 |
-0.0118 |
2.1227 |
0.0000 |
|
1.8784 |
-0.9886 |
0.0000 |
| H7 |
-2.1087 |
0.6669 |
0.0000 |
|
-0.3799 |
-2.1788 |
0.0000 |
| H8 |
2.1293 |
0.7094 |
0.0000 |
|
1.6108 |
1.5628 |
0.0000 |
| H9 |
1.2044 |
-1.9174 |
0.0000 |
|
-1.1467 |
1.9524 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3698 |
1.3832 |
2.2303 |
2.1948 |
1.0114 |
2.1551 |
2.1669 |
3.2594 |
| C2 |
1.3698 |
| 2.2121 |
1.3171 |
2.1441 |
2.1335 |
1.0893 |
3.2475 |
3.1779 |
| C3 |
1.3832 |
2.2121 |
| 2.2726 |
1.3794 |
2.1445 |
3.2513 |
1.0863 |
2.2214 |
| N4 |
2.2303 |
1.3171 |
2.2726 |
|
1.3843 |
3.1985 |
2.1447 |
3.3410 |
2.1606 |
| C5 |
2.1948 |
2.1441 |
1.3794 |
1.3843 |
| 3.1786 |
3.2066 |
2.2607 |
1.0880 |
| H6 |
1.0114 |
2.1335 |
2.1445 |
3.1985 |
3.1786 |
| 2.5527 |
2.5655 |
4.2192 |
| H7 |
2.1551 |
1.0893 |
3.2513 |
2.1447 |
3.2066 |
2.5527 |
| 4.2383 |
4.2018 |
| H8 |
2.1669 |
3.2475 |
1.0863 |
3.3410 |
2.2607 |
2.5655 |
4.2383 |
| 2.7849 |
| H9 |
3.2594 |
3.1779 |
2.2214 |
2.1606 |
1.0880 |
4.2192 |
4.2018 |
2.7849 |
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Maximum atom distance is 4.2383Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
N4 |
112.197 |
|
N1 |
C3 |
C5 |
105.206 |
|
C2 |
N1 |
C3 |
106.932 |
|
C2 |
N4 |
C5 |
105.037 |
|
C3 |
C5 |
N4 |
110.628 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
122.000 |
|
N1 |
C3 |
H8 |
122.214 |
|
C2 |
N1 |
H6 |
126.613 |
|
C3 |
N1 |
H6 |
126.455 |
|
C3 |
C5 |
H9 |
128.003 |
|
N4 |
C2 |
H7 |
125.803 |
|
N4 |
C5 |
H9 |
121.369 |
|
C5 |
C3 |
H8 |
132.580 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.