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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
MP2/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
1.2420 |
|
1.2420 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.0514 |
0.4200 |
|
0.4200 |
1.0514 |
0.0000 |
| C3 |
0.0000 |
-1.0514 |
0.4200 |
|
0.4200 |
-1.0514 |
0.0000 |
| C4 |
0.0000 |
0.6871 |
-0.9769 |
|
-0.9769 |
0.6871 |
0.0000 |
| C5 |
0.0000 |
-0.6871 |
-0.9769 |
|
-0.9769 |
-0.6871 |
0.0000 |
| H6 |
0.0000 |
2.0601 |
0.8137 |
|
0.8137 |
2.0601 |
0.0000 |
| H7 |
0.0000 |
-2.0601 |
0.8137 |
|
0.8137 |
-2.0601 |
0.0000 |
| H8 |
0.0000 |
1.3603 |
-1.8194 |
|
-1.8194 |
1.3603 |
0.0000 |
| H9 |
0.0000 |
-1.3603 |
-1.8194 |
|
-1.8194 |
-1.3603 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3346 |
1.3346 |
2.3228 |
2.3228 |
2.1041 |
2.1041 |
3.3500 |
3.3500 |
| C2 |
1.3346 |
| 2.1029 |
1.4437 |
2.2302 |
1.0828 |
3.1364 |
2.2606 |
3.2911 |
| C3 |
1.3346 |
2.1029 |
| 2.2302 |
1.4437 |
3.1364 |
1.0828 |
3.2911 |
2.2606 |
| C4 |
2.3228 |
1.4437 |
2.2302 |
|
1.3741 |
2.2565 |
3.2792 |
1.0785 |
2.2139 |
| C5 |
2.3228 |
2.2302 |
1.4437 |
1.3741 |
| 3.2792 |
2.2565 |
2.2139 |
1.0785 |
| H6 |
2.1041 |
1.0828 |
3.1364 |
2.2565 |
3.2792 |
| 4.1202 |
2.7245 |
4.3165 |
| H7 |
2.1041 |
3.1364 |
1.0828 |
3.2792 |
2.2565 |
4.1202 |
| 4.3165 |
2.7245 |
| H8 |
3.3500 |
2.2606 |
3.2911 |
1.0785 |
2.2139 |
2.7245 |
4.3165 |
| 2.7206 |
| H9 |
3.3500 |
3.2911 |
2.2606 |
2.2139 |
1.0785 |
4.3165 |
2.7245 |
2.7206 |
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Maximum atom distance is 4.3165Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C4 |
113.397 |
|
N1 |
C3 |
C5 |
113.397 |
|
C2 |
N1 |
C3 |
103.965 |
|
C2 |
C4 |
C5 |
104.620 |
|
C3 |
C5 |
C4 |
104.620 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H6 |
120.659 |
|
N1 |
C3 |
H7 |
120.659 |
|
C2 |
C4 |
H8 |
126.751 |
|
C3 |
C5 |
H9 |
126.751 |
|
C4 |
C2 |
H6 |
125.944 |
|
C4 |
C5 |
H9 |
128.628 |
|
C5 |
C3 |
H7 |
125.944 |
|
C5 |
C4 |
H8 |
128.628 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.