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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
PBE1PBE/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 |
1.2476 |
|
1.2476 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.0580 |
0.4231 |
|
0.4231 |
1.0580 |
0.0000 |
| C3 |
0.0000 |
-1.0580 |
0.4231 |
|
0.4231 |
-1.0580 |
0.0000 |
| C4 |
0.0000 |
0.6797 |
-0.9824 |
|
-0.9824 |
0.6797 |
0.0000 |
| C5 |
0.0000 |
-0.6797 |
-0.9824 |
|
-0.9824 |
-0.6797 |
0.0000 |
| H6 |
0.0000 |
2.0700 |
0.8177 |
|
0.8177 |
2.0700 |
0.0000 |
| H7 |
0.0000 |
-2.0700 |
0.8177 |
|
0.8177 |
-2.0700 |
0.0000 |
| H8 |
0.0000 |
1.3549 |
-1.8285 |
|
-1.8285 |
1.3549 |
0.0000 |
| H9 |
0.0000 |
-1.3549 |
-1.8285 |
|
-1.8285 |
-1.3549 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3413 |
1.3413 |
2.3313 |
2.3313 |
2.1141 |
2.1141 |
3.3612 |
3.3612 |
| C2 |
1.3413 |
| 2.1160 |
1.4556 |
2.2350 |
1.0861 |
3.1527 |
2.2711 |
3.3003 |
| C3 |
1.3413 |
2.1160 |
| 2.2350 |
1.4556 |
3.1527 |
1.0861 |
3.3003 |
2.2711 |
| C4 |
2.3313 |
1.4556 |
2.2350 |
|
1.3593 |
2.2745 |
3.2865 |
1.0825 |
2.2035 |
| C5 |
2.3313 |
2.2350 |
1.4556 |
1.3593 |
| 3.2865 |
2.2745 |
2.2035 |
1.0825 |
| H6 |
2.1141 |
1.0861 |
3.1527 |
2.2745 |
3.2865 |
| 4.1399 |
2.7411 |
4.3280 |
| H7 |
2.1141 |
3.1527 |
1.0861 |
3.2865 |
2.2745 |
4.1399 |
| 4.3280 |
2.7411 |
| H8 |
3.3612 |
2.2711 |
3.3003 |
1.0825 |
2.2035 |
2.7411 |
4.3280 |
| 2.7098 |
| H9 |
3.3612 |
3.3003 |
2.2711 |
2.2035 |
1.0825 |
4.3280 |
2.7411 |
2.7098 |
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Maximum atom distance is 4.3280Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C4 |
112.863 |
|
N1 |
C3 |
C5 |
112.863 |
|
C2 |
N1 |
C3 |
104.145 |
|
C2 |
C4 |
C5 |
105.065 |
|
C3 |
C5 |
C4 |
105.065 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H6 |
120.773 |
|
N1 |
C3 |
H7 |
120.773 |
|
C2 |
C4 |
H8 |
126.342 |
|
C3 |
C5 |
H9 |
126.342 |
|
C4 |
C2 |
H6 |
126.364 |
|
C4 |
C5 |
H9 |
128.593 |
|
C5 |
C3 |
H7 |
126.364 |
|
C5 |
C4 |
H8 |
128.593 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.