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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
PBEPBE/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 |
1.2584 |
|
1.2584 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.0652 |
0.4243 |
|
0.4243 |
1.0652 |
0.0000 |
| C3 |
0.0000 |
-1.0652 |
0.4243 |
|
0.4243 |
-1.0652 |
0.0000 |
| C4 |
0.0000 |
0.6846 |
-0.9885 |
|
-0.9885 |
0.6846 |
0.0000 |
| C5 |
0.0000 |
-0.6846 |
-0.9885 |
|
-0.9885 |
-0.6846 |
0.0000 |
| H6 |
0.0000 |
2.0844 |
0.8205 |
|
0.8205 |
2.0844 |
0.0000 |
| H7 |
0.0000 |
-2.0844 |
0.8205 |
|
0.8205 |
-2.0844 |
0.0000 |
| H8 |
0.0000 |
1.3629 |
-1.8397 |
|
-1.8397 |
1.3629 |
0.0000 |
| H9 |
0.0000 |
-1.3629 |
-1.8397 |
|
-1.8397 |
-1.3629 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3529 |
1.3529 |
2.3490 |
2.3490 |
2.1299 |
2.1299 |
3.3847 |
3.3847 |
| C2 |
1.3529 |
| 2.1304 |
1.4632 |
2.2490 |
1.0935 |
3.1744 |
2.2835 |
3.3199 |
| C3 |
1.3529 |
2.1304 |
| 2.2490 |
1.4632 |
3.1744 |
1.0935 |
3.3199 |
2.2835 |
| C4 |
2.3490 |
1.4632 |
2.2490 |
|
1.3692 |
2.2874 |
3.3076 |
1.0884 |
2.2174 |
| C5 |
2.3490 |
2.2490 |
1.4632 |
1.3692 |
| 3.3076 |
2.2874 |
2.2174 |
1.0884 |
| H6 |
2.1299 |
1.0935 |
3.1744 |
2.2874 |
3.3076 |
| 4.1689 |
2.7563 |
4.3544 |
| H7 |
2.1299 |
3.1744 |
1.0935 |
3.3076 |
2.2874 |
4.1689 |
| 4.3544 |
2.7563 |
| H8 |
3.3847 |
2.2835 |
3.3199 |
1.0884 |
2.2174 |
2.7563 |
4.3544 |
| 2.7258 |
| H9 |
3.3847 |
3.3199 |
2.2835 |
2.2174 |
1.0884 |
4.3544 |
2.7563 |
2.7258 |
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Maximum atom distance is 4.3544Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C4 |
112.987 |
|
N1 |
C3 |
C5 |
112.987 |
|
C2 |
N1 |
C3 |
103.874 |
|
C2 |
C4 |
C5 |
105.076 |
|
C3 |
C5 |
C4 |
105.076 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H6 |
120.696 |
|
N1 |
C3 |
H7 |
120.696 |
|
C2 |
C4 |
H8 |
126.370 |
|
C3 |
C5 |
H9 |
126.370 |
|
C4 |
C2 |
H6 |
126.317 |
|
C4 |
C5 |
H9 |
128.553 |
|
C5 |
C3 |
H7 |
126.317 |
|
C5 |
C4 |
H8 |
128.553 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.