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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
B3LYPultrafine/cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
1.2434 |
|
1.2434 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.0618 |
0.4238 |
|
0.4238 |
1.0618 |
0.0000 |
| C3 |
0.0000 |
-1.0618 |
0.4238 |
|
0.4238 |
-1.0618 |
0.0000 |
| C4 |
0.0000 |
0.6785 |
-0.9810 |
|
-0.9810 |
0.6785 |
0.0000 |
| C5 |
0.0000 |
-0.6785 |
-0.9810 |
|
-0.9810 |
-0.6785 |
0.0000 |
| H6 |
0.0000 |
2.0694 |
0.8162 |
|
0.8162 |
2.0694 |
0.0000 |
| H7 |
0.0000 |
-2.0694 |
0.8162 |
|
0.8162 |
-2.0694 |
0.0000 |
| H8 |
0.0000 |
1.3485 |
-1.8248 |
|
-1.8248 |
1.3485 |
0.0000 |
| H9 |
0.0000 |
-1.3485 |
-1.8248 |
|
-1.8248 |
-1.3485 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3414 |
1.3414 |
2.3256 |
2.3256 |
2.1130 |
2.1130 |
3.3515 |
3.3515 |
| C2 |
1.3414 |
| 2.1236 |
1.4562 |
2.2366 |
1.0813 |
3.1557 |
2.2668 |
3.2964 |
| C3 |
1.3414 |
2.1236 |
| 2.2366 |
1.4562 |
3.1557 |
1.0813 |
3.2964 |
2.2668 |
| C4 |
2.3256 |
1.4562 |
2.2366 |
|
1.3570 |
2.2726 |
3.2834 |
1.0775 |
2.1956 |
| C5 |
2.3256 |
2.2366 |
1.4562 |
1.3570 |
| 3.2834 |
2.2726 |
2.1956 |
1.0775 |
| H6 |
2.1130 |
1.0813 |
3.1557 |
2.2726 |
3.2834 |
| 4.1387 |
2.7377 |
4.3194 |
| H7 |
2.1130 |
3.1557 |
1.0813 |
3.2834 |
2.2726 |
4.1387 |
| 4.3194 |
2.7377 |
| H8 |
3.3515 |
2.2668 |
3.2964 |
1.0775 |
2.1956 |
2.7377 |
4.3194 |
| 2.6970 |
| H9 |
3.3515 |
3.2964 |
2.2668 |
2.1956 |
1.0775 |
4.3194 |
2.7377 |
2.6970 |
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Maximum atom distance is 4.3194Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C4 |
112.403 |
|
N1 |
C3 |
C5 |
112.403 |
|
C2 |
N1 |
C3 |
104.670 |
|
C2 |
C4 |
C5 |
105.262 |
|
C3 |
C5 |
C4 |
105.262 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H6 |
121.055 |
|
N1 |
C3 |
H7 |
121.055 |
|
C2 |
C4 |
H8 |
126.290 |
|
C3 |
C5 |
H9 |
126.290 |
|
C4 |
C2 |
H6 |
126.542 |
|
C4 |
C5 |
H9 |
128.448 |
|
C5 |
C3 |
H7 |
126.542 |
|
C5 |
C4 |
H8 |
128.448 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.