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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 (4H-Imidazole)
1A' CS
1910171554
InChI=1S/C3H4N2/c1-2-5-3-4-1/h1,3H,2H2 INChIKey=LGRQUXHYJBFGTM-UHFFFAOYSA-N
LSDA/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.1846 |
0.3669 |
0.0000 |
|
1.1062 |
-0.5605 |
0.0000 |
| C2 |
0.0000 |
1.1271 |
0.0000 |
|
-0.1892 |
-1.1111 |
0.0000 |
| N3 |
1.1132 |
0.4885 |
0.0000 |
|
-1.1794 |
-0.2947 |
0.0000 |
| C4 |
0.7174 |
-0.8894 |
0.0000 |
|
-0.5579 |
0.9972 |
0.0000 |
| C5 |
-0.7614 |
-0.8490 |
0.0000 |
|
0.8931 |
0.7091 |
0.0000 |
| H6 |
-0.0614 |
2.2191 |
0.0000 |
|
-0.3120 |
-2.1979 |
0.0000 |
| H7 |
1.1350 |
-1.4174 |
0.8791 |
|
-0.8809 |
1.5878 |
0.8791 |
| H8 |
1.1350 |
-1.4174 |
-0.8791 |
|
-0.8809 |
1.5878 |
-0.8791 |
| H9 |
-1.4448 |
-1.7044 |
0.0000 |
|
1.7104 |
1.4377 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.4076 |
2.3010 |
2.2794 |
1.2874 |
2.1662 |
3.0556 |
3.0556 |
2.0876 |
| C2 |
1.4076 |
|
1.2834 |
2.1404 |
2.1178 |
1.0937 |
2.9216 |
2.9216 |
3.1789 |
| N3 |
2.3010 |
1.2834 |
|
1.4337 |
2.3028 |
2.0916 |
2.0990 |
2.0990 |
3.3693 |
| C4 |
2.2794 |
2.1404 |
1.4337 |
|
1.4793 |
3.2046 |
1.1072 |
1.1072 |
2.3106 |
| C5 |
1.2874 |
2.1178 |
2.3028 |
1.4793 |
| 3.1470 |
2.1661 |
2.1661 |
1.0949 |
| H6 |
2.1662 |
1.0937 |
2.0916 |
3.2046 |
3.1470 |
| 3.9279 |
3.9279 |
4.1603 |
| H7 |
3.0556 |
2.9216 |
2.0990 |
1.1072 |
2.1661 |
3.9279 |
| 1.7582 |
2.7405 |
| H8 |
3.0556 |
2.9216 |
2.0990 |
1.1072 |
2.1661 |
3.9279 |
1.7582 |
| 2.7405 |
| H9 |
2.0876 |
3.1789 |
3.3693 |
2.3106 |
1.0949 |
4.1603 |
2.7405 |
2.7405 |
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Maximum atom distance is 4.1603Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
N3 |
117.464 |
|
N1 |
C5 |
C4 |
110.756 |
|
C2 |
N1 |
C5 |
103.504 |
|
C2 |
N3 |
C4 |
103.816 |
|
N3 |
C4 |
C5 |
104.460 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H6 |
119.475 |
|
N1 |
C5 |
H9 |
122.191 |
|
N3 |
C2 |
H6 |
123.061 |
|
N3 |
C4 |
H7 |
110.741 |
|
N3 |
C4 |
H8 |
110.741 |
|
C4 |
C5 |
H9 |
127.053 |
|
C5 |
C4 |
H7 |
112.959 |
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C5 |
C4 |
H8 |
112.959 |
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H7 |
C4 |
H8 |
105.117 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.