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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
TPSSh/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 |
1.2551 |
|
1.2551 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.0629 |
0.4235 |
|
0.4235 |
1.0629 |
0.0000 |
| C3 |
0.0000 |
-1.0629 |
0.4235 |
|
0.4235 |
-1.0629 |
0.0000 |
| C4 |
0.0000 |
0.6821 |
-0.9865 |
|
-0.9865 |
0.6821 |
0.0000 |
| C5 |
0.0000 |
-0.6821 |
-0.9865 |
|
-0.9865 |
-0.6821 |
0.0000 |
| H6 |
0.0000 |
2.0744 |
0.8171 |
|
0.8171 |
2.0744 |
0.0000 |
| H7 |
0.0000 |
-2.0744 |
0.8171 |
|
0.8171 |
-2.0744 |
0.0000 |
| H8 |
0.0000 |
1.3565 |
-1.8321 |
|
-1.8321 |
1.3565 |
0.0000 |
| H9 |
0.0000 |
-1.3565 |
-1.8321 |
|
-1.8321 |
-1.3565 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3495 |
1.3495 |
2.3430 |
2.3430 |
2.1201 |
2.1201 |
3.3721 |
3.3721 |
| C2 |
1.3495 |
| 2.1258 |
1.4605 |
2.2434 |
1.0854 |
3.1619 |
2.2747 |
3.3078 |
| C3 |
1.3495 |
2.1258 |
| 2.2434 |
1.4605 |
3.1619 |
1.0854 |
3.3078 |
2.2747 |
| C4 |
2.3430 |
1.4605 |
2.2434 |
|
1.3641 |
2.2785 |
3.2941 |
1.0817 |
2.2070 |
| C5 |
2.3430 |
2.2434 |
1.4605 |
1.3641 |
| 3.2941 |
2.2785 |
2.2070 |
1.0817 |
| H6 |
2.1201 |
1.0854 |
3.1619 |
2.2785 |
3.2941 |
| 4.1488 |
2.7448 |
4.3347 |
| H7 |
2.1201 |
3.1619 |
1.0854 |
3.2941 |
2.2785 |
4.1488 |
| 4.3347 |
2.7448 |
| H8 |
3.3721 |
2.2747 |
3.3078 |
1.0817 |
2.2070 |
2.7448 |
4.3347 |
| 2.7130 |
| H9 |
3.3721 |
3.3078 |
2.2747 |
2.2070 |
1.0817 |
4.3347 |
2.7448 |
2.7130 |
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Maximum atom distance is 4.3347Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C4 |
112.924 |
|
N1 |
C3 |
C5 |
112.924 |
|
C2 |
N1 |
C3 |
103.922 |
|
C2 |
C4 |
C5 |
105.115 |
|
C3 |
C5 |
C4 |
105.115 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H6 |
120.701 |
|
N1 |
C3 |
H7 |
120.701 |
|
C2 |
C4 |
H8 |
126.313 |
|
C3 |
C5 |
H9 |
126.313 |
|
C4 |
C2 |
H6 |
126.375 |
|
C4 |
C5 |
H9 |
128.573 |
|
C5 |
C3 |
H7 |
126.375 |
|
C5 |
C4 |
H8 |
128.573 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.