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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
MP2/aug-cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
1.2495 |
|
1.2495 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.0621 |
0.4238 |
|
0.4238 |
1.0621 |
0.0000 |
| C3 |
0.0000 |
-1.0621 |
0.4238 |
|
0.4238 |
-1.0621 |
0.0000 |
| C4 |
0.0000 |
0.6947 |
-0.9839 |
|
-0.9839 |
0.6947 |
0.0000 |
| C5 |
0.0000 |
-0.6947 |
-0.9839 |
|
-0.9839 |
-0.6947 |
0.0000 |
| H6 |
0.0000 |
2.0786 |
0.8233 |
|
0.8233 |
2.0786 |
0.0000 |
| H7 |
0.0000 |
-2.0786 |
0.8233 |
|
0.8233 |
-2.0786 |
0.0000 |
| H8 |
0.0000 |
1.3736 |
-1.8361 |
|
-1.8361 |
1.3736 |
0.0000 |
| H9 |
0.0000 |
-1.3736 |
-1.8361 |
|
-1.8361 |
-1.3736 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3453 |
1.3453 |
2.3390 |
2.3390 |
2.1218 |
2.1218 |
3.3775 |
3.3775 |
| C2 |
1.3453 |
| 2.1241 |
1.4548 |
2.2512 |
1.0922 |
3.1659 |
2.2812 |
3.3225 |
| C3 |
1.3453 |
2.1241 |
| 2.2512 |
1.4548 |
3.1659 |
1.0922 |
3.3225 |
2.2812 |
| C4 |
2.3390 |
1.4548 |
2.2512 |
|
1.3895 |
2.2762 |
3.3102 |
1.0895 |
2.2370 |
| C5 |
2.3390 |
2.2512 |
1.4548 |
1.3895 |
| 3.3102 |
2.2762 |
2.2370 |
1.0895 |
| H6 |
2.1218 |
1.0922 |
3.1659 |
2.2762 |
3.3102 |
| 4.1571 |
2.7512 |
4.3577 |
| H7 |
2.1218 |
3.1659 |
1.0922 |
3.3102 |
2.2762 |
4.1571 |
| 4.3577 |
2.7512 |
| H8 |
3.3775 |
2.2812 |
3.3225 |
1.0895 |
2.2370 |
2.7512 |
4.3577 |
| 2.7472 |
| H9 |
3.3775 |
3.3225 |
2.2812 |
2.2370 |
1.0895 |
4.3577 |
2.7512 |
2.7472 |
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Maximum atom distance is 4.3577Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C4 |
113.241 |
|
N1 |
C3 |
C5 |
113.241 |
|
C2 |
N1 |
C3 |
104.269 |
|
C2 |
C4 |
C5 |
104.625 |
|
C3 |
C5 |
C4 |
104.625 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H6 |
120.676 |
|
N1 |
C3 |
H7 |
120.676 |
|
C2 |
C4 |
H8 |
126.833 |
|
C3 |
C5 |
H9 |
126.833 |
|
C4 |
C2 |
H6 |
126.083 |
|
C4 |
C5 |
H9 |
128.542 |
|
C5 |
C3 |
H7 |
126.083 |
|
C5 |
C4 |
H8 |
128.542 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.