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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
CID/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 |
1.2388 |
|
1.2388 |
0.0000 |
0.0000 |
C2 |
0.0000 |
1.0556 |
0.4233 |
|
0.4233 |
1.0556 |
0.0000 |
C3 |
0.0000 |
-1.0556 |
0.4233 |
|
0.4233 |
-1.0556 |
0.0000 |
C4 |
0.0000 |
0.6760 |
-0.9786 |
|
-0.9786 |
0.6760 |
0.0000 |
C5 |
0.0000 |
-0.6760 |
-0.9786 |
|
-0.9786 |
-0.6760 |
0.0000 |
H6 |
0.0000 |
2.0613 |
0.8153 |
|
0.8153 |
2.0613 |
0.0000 |
H7 |
0.0000 |
-2.0613 |
0.8153 |
|
0.8153 |
-2.0613 |
0.0000 |
H8 |
0.0000 |
1.3486 |
-1.8195 |
|
-1.8195 |
1.3486 |
0.0000 |
H9 |
0.0000 |
-1.3486 |
-1.8195 |
|
-1.8195 |
-1.3486 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
N1 |
|
1.3339 |
1.3339 |
2.3181 |
2.3181 |
2.1044 |
2.1044 |
3.3424 |
3.3424 |
C2 |
1.3339 |
| 2.1112 |
1.4524 |
2.2279 |
1.0794 |
3.1415 |
2.2618 |
3.2879 |
C3 |
1.3339 |
2.1112 |
| 2.2279 |
1.4524 |
3.1415 |
1.0794 |
3.2879 |
2.2618 |
C4 |
2.3181 |
1.4524 |
2.2279 |
|
1.3519 |
2.2665 |
3.2727 |
1.0768 |
2.1922 |
C5 |
2.3181 |
2.2279 |
1.4524 |
1.3519 |
| 3.2727 |
2.2665 |
2.1922 |
1.0768 |
H6 |
2.1044 |
1.0794 |
3.1415 |
2.2665 |
3.2727 |
| 4.1227 |
2.7295 |
4.3092 |
H7 |
2.1044 |
3.1415 |
1.0794 |
3.2727 |
2.2665 |
4.1227 |
| 4.3092 |
2.7295 |
H8 |
3.3424 |
2.2618 |
3.2879 |
1.0768 |
2.1922 |
2.7295 |
4.3092 |
| 2.6971 |
H9 |
3.3424 |
3.2879 |
2.2618 |
2.1922 |
1.0768 |
4.3092 |
2.7295 |
2.6971 |
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Maximum atom distance is 4.3092Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
C4 |
112.534 |
|
N1 |
C3 |
C5 |
112.534 |
C2 |
N1 |
C3 |
104.625 |
|
C2 |
C4 |
C5 |
105.153 |
C3 |
C5 |
C4 |
105.153 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
H6 |
121.019 |
|
N1 |
C3 |
H7 |
121.019 |
C2 |
C4 |
H8 |
126.193 |
|
C3 |
C5 |
H9 |
126.193 |
C4 |
C2 |
H6 |
126.446 |
|
C4 |
C5 |
H9 |
128.654 |
C5 |
C3 |
H7 |
126.446 |
|
C5 |
C4 |
H8 |
128.654 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.