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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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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
PBEPBE/6-311+G(3df,2p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
-0.7419 |
-0.9889 |
0.0000 |
|
-0.4873 |
-1.1362 |
0.0000 |
H2 |
-0.0067 |
2.1199 |
0.0000 |
|
1.8410 |
1.0511 |
0.0000 |
C3 |
1.1208 |
0.3019 |
0.0000 |
|
-0.2971 |
1.1221 |
0.0000 |
H4 |
2.1242 |
0.7116 |
0.0000 |
|
-0.4422 |
2.1962 |
0.0000 |
C5 |
0.6365 |
-0.9865 |
0.0000 |
|
-1.1725 |
0.0599 |
0.0000 |
H6 |
1.2038 |
-1.9121 |
0.0000 |
|
-2.2577 |
0.0903 |
0.0000 |
H7 |
-2.1100 |
0.6664 |
0.0000 |
|
1.6297 |
-1.4968 |
0.0000 |
C8 |
-1.0937 |
0.2835 |
0.0000 |
|
0.7911 |
-0.8067 |
0.0000 |
N9 |
0.0000 |
1.1062 |
0.0000 |
|
0.9589 |
0.5515 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
H2 |
C3 |
H4 |
C5 |
H6 |
H7 |
C8 |
N9 |
N1 |
| 3.1946 |
2.2663 |
3.3326 |
1.3785 |
2.1537 |
2.1475 |
1.3202 |
2.2226 |
H2 |
3.1946 |
| 2.1393 |
2.5542 |
3.1724 |
4.2098 |
2.5567 |
2.1340 |
1.0138 |
C3 |
2.2663 |
2.1393 |
|
1.0838 |
1.3764 |
2.2155 |
3.2513 |
2.2146 |
1.3796 |
H4 |
3.3326 |
2.5542 |
1.0838 |
| 2.2576 |
2.7804 |
4.2344 |
3.2463 |
2.1605 |
C5 |
1.3785 |
3.1724 |
1.3764 |
2.2576 |
|
1.0856 |
3.2056 |
2.1464 |
2.1874 |
H6 |
2.1537 |
4.2098 |
2.2155 |
2.7804 |
1.0856 |
| 4.1988 |
3.1780 |
3.2495 |
H7 |
2.1475 |
2.5567 |
3.2513 |
4.2344 |
3.2056 |
4.1988 |
|
1.0860 |
2.1553 |
C8 |
1.3202 |
2.1340 |
2.2146 |
3.2463 |
2.1464 |
3.1780 |
1.0860 |
|
1.3686 |
N9 |
2.2226 |
1.0138 |
1.3796 |
2.1605 |
2.1874 |
3.2495 |
2.1553 |
1.3686 |
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Maximum atom distance is 4.2344Å
between atoms H4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
N4 |
69.846 |
|
N1 |
C3 |
C5 |
34.680 |
C2 |
N1 |
C3 |
41.974 |
|
C2 |
N4 |
C5 |
82.241 |
C3 |
C5 |
N4 |
20.619 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
H7 |
42.047 |
|
N1 |
C3 |
H8 |
34.245 |
C2 |
N1 |
H6 |
102.076 |
|
C3 |
N1 |
H6 |
60.102 |
C3 |
C5 |
H9 |
37.519 |
|
N4 |
C2 |
H7 |
111.893 |
N4 |
C5 |
H9 |
58.138 |
|
C5 |
C3 |
H8 |
68.925 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.