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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
CCD/aug-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 |
1.2375 |
|
1.2375 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.0566 |
0.4238 |
|
0.4238 |
1.0566 |
0.0000 |
| C3 |
0.0000 |
-1.0566 |
0.4238 |
|
0.4238 |
-1.0566 |
0.0000 |
| C4 |
0.0000 |
0.6803 |
-0.9787 |
|
-0.9787 |
0.6803 |
0.0000 |
| C5 |
0.0000 |
-0.6803 |
-0.9787 |
|
-0.9787 |
-0.6803 |
0.0000 |
| H6 |
0.0000 |
2.0618 |
0.8184 |
|
0.8184 |
2.0618 |
0.0000 |
| H7 |
0.0000 |
-2.0618 |
0.8184 |
|
0.8184 |
-2.0618 |
0.0000 |
| H8 |
0.0000 |
1.3522 |
-1.8202 |
|
-1.8202 |
1.3522 |
0.0000 |
| H9 |
0.0000 |
-1.3522 |
-1.8202 |
|
-1.8202 |
-1.3522 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3336 |
1.3336 |
2.3183 |
2.3183 |
2.1040 |
2.1040 |
3.3433 |
3.3433 |
| C2 |
1.3336 |
| 2.1131 |
1.4521 |
2.2324 |
1.0800 |
3.1433 |
2.2634 |
3.2921 |
| C3 |
1.3336 |
2.1131 |
| 2.2324 |
1.4521 |
3.1433 |
1.0800 |
3.2921 |
2.2634 |
| C4 |
2.3183 |
1.4521 |
2.2324 |
|
1.3605 |
2.2668 |
3.2786 |
1.0768 |
2.1998 |
| C5 |
2.3183 |
2.2324 |
1.4521 |
1.3605 |
| 3.2786 |
2.2668 |
2.1998 |
1.0768 |
| H6 |
2.1040 |
1.0800 |
3.1433 |
2.2668 |
3.2786 |
| 4.1237 |
2.7324 |
4.3149 |
| H7 |
2.1040 |
3.1433 |
1.0800 |
3.2786 |
2.2668 |
4.1237 |
| 4.3149 |
2.7324 |
| H8 |
3.3433 |
2.2634 |
3.2921 |
1.0768 |
2.1998 |
2.7324 |
4.3149 |
| 2.7044 |
| H9 |
3.3433 |
3.2921 |
2.2634 |
2.1998 |
1.0768 |
4.3149 |
2.7324 |
2.7044 |
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Maximum atom distance is 4.3149Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C4 |
112.583 |
|
N1 |
C3 |
C5 |
112.583 |
|
C2 |
N1 |
C3 |
104.798 |
|
C2 |
C4 |
C5 |
105.018 |
|
C3 |
C5 |
C4 |
105.018 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H6 |
120.967 |
|
N1 |
C3 |
H7 |
120.967 |
|
C2 |
C4 |
H8 |
126.373 |
|
C3 |
C5 |
H9 |
126.373 |
|
C4 |
C2 |
H6 |
126.450 |
|
C4 |
C5 |
H9 |
128.609 |
|
C5 |
C3 |
H7 |
126.450 |
|
C5 |
C4 |
H8 |
128.609 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.