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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 C4H4N (pyrrolide radical)
2A2 C2V
1910171554
InChI=1S/C4H4N/c1-2-4-5-3-1/h1-4H INChIKey=RRIPJBIUAZFPTE-UHFFFAOYSA-N
CCD/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
1.2448 |
|
1.2448 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.0588 |
0.4243 |
|
0.4243 |
1.0588 |
0.0000 |
| C3 |
0.0000 |
-1.0588 |
0.4243 |
|
0.4243 |
-1.0588 |
0.0000 |
| C4 |
0.0000 |
0.6817 |
-0.9824 |
|
-0.9824 |
0.6817 |
0.0000 |
| C5 |
0.0000 |
-0.6817 |
-0.9824 |
|
-0.9824 |
-0.6817 |
0.0000 |
| H6 |
0.0000 |
2.0708 |
0.8204 |
|
0.8204 |
2.0708 |
0.0000 |
| H7 |
0.0000 |
-2.0708 |
0.8204 |
|
0.8204 |
-2.0708 |
0.0000 |
| H8 |
0.0000 |
1.3591 |
-1.8283 |
|
-1.8283 |
1.3591 |
0.0000 |
| H9 |
0.0000 |
-1.3591 |
-1.8283 |
|
-1.8283 |
-1.3591 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3395 |
1.3395 |
2.3292 |
2.3292 |
2.1138 |
2.1138 |
3.3602 |
3.3602 |
| C2 |
1.3395 |
| 2.1175 |
1.4564 |
2.2379 |
1.0868 |
3.1545 |
2.2726 |
3.3046 |
| C3 |
1.3395 |
2.1175 |
| 2.2379 |
1.4564 |
3.1545 |
1.0868 |
3.3046 |
2.2726 |
| C4 |
2.3292 |
1.4564 |
2.2379 |
|
1.3633 |
2.2760 |
3.2903 |
1.0837 |
2.2092 |
| C5 |
2.3292 |
2.2379 |
1.4564 |
1.3633 |
| 3.2903 |
2.2760 |
2.2092 |
1.0837 |
| H6 |
2.1138 |
1.0868 |
3.1545 |
2.2760 |
3.2903 |
| 4.1416 |
2.7427 |
4.3336 |
| H7 |
2.1138 |
3.1545 |
1.0868 |
3.2903 |
2.2760 |
4.1416 |
| 4.3336 |
2.7427 |
| H8 |
3.3602 |
2.2726 |
3.3046 |
1.0837 |
2.2092 |
2.7427 |
4.3336 |
| 2.7183 |
| H9 |
3.3602 |
3.3046 |
2.2726 |
2.2092 |
1.0837 |
4.3336 |
2.7427 |
2.7183 |
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Maximum atom distance is 4.3336Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C4 |
112.766 |
|
N1 |
C3 |
C5 |
112.766 |
|
C2 |
N1 |
C3 |
104.454 |
|
C2 |
C4 |
C5 |
105.007 |
|
C3 |
C5 |
C4 |
105.007 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H6 |
120.851 |
|
N1 |
C3 |
H7 |
120.851 |
|
C2 |
C4 |
H8 |
126.302 |
|
C3 |
C5 |
H9 |
126.302 |
|
C4 |
C2 |
H6 |
126.383 |
|
C4 |
C5 |
H9 |
128.692 |
|
C5 |
C3 |
H7 |
126.383 |
|
C5 |
C4 |
H8 |
128.692 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.