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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
CCSD(T)/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 |
1.2498 |
|
1.2498 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.0661 |
0.4247 |
|
0.4247 |
1.0661 |
0.0000 |
| C3 |
0.0000 |
-1.0661 |
0.4247 |
|
0.4247 |
-1.0661 |
0.0000 |
| C4 |
0.0000 |
0.6824 |
-0.9854 |
|
-0.9854 |
0.6824 |
0.0000 |
| C5 |
0.0000 |
-0.6824 |
-0.9854 |
|
-0.9854 |
-0.6824 |
0.0000 |
| H6 |
0.0000 |
2.0734 |
0.8201 |
|
0.8201 |
2.0734 |
0.0000 |
| H7 |
0.0000 |
-2.0734 |
0.8201 |
|
0.8201 |
-2.0734 |
0.0000 |
| H8 |
0.0000 |
1.3538 |
-1.8304 |
|
-1.8304 |
1.3538 |
0.0000 |
| H9 |
0.0000 |
-1.3538 |
-1.8304 |
|
-1.8304 |
-1.3538 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3480 |
1.3480 |
2.3370 |
2.3370 |
2.1174 |
2.1174 |
3.3645 |
3.3645 |
| C2 |
1.3480 |
| 2.1321 |
1.4613 |
2.2462 |
1.0821 |
3.1642 |
2.2734 |
3.3077 |
| C3 |
1.3480 |
2.1321 |
| 2.2462 |
1.4613 |
3.1642 |
1.0821 |
3.3077 |
2.2734 |
| C4 |
2.3370 |
1.4613 |
2.2462 |
|
1.3648 |
2.2791 |
3.2945 |
1.0792 |
2.2045 |
| C5 |
2.3370 |
2.2462 |
1.4613 |
1.3648 |
| 3.2945 |
2.2791 |
2.2045 |
1.0792 |
| H6 |
2.1174 |
1.0821 |
3.1642 |
2.2791 |
3.2945 |
| 4.1468 |
2.7464 |
4.3325 |
| H7 |
2.1174 |
3.1642 |
1.0821 |
3.2945 |
2.2791 |
4.1468 |
| 4.3325 |
2.7464 |
| H8 |
3.3645 |
2.2734 |
3.3077 |
1.0792 |
2.2045 |
2.7464 |
4.3325 |
| 2.7075 |
| H9 |
3.3645 |
3.3077 |
2.2734 |
2.2045 |
1.0792 |
4.3325 |
2.7464 |
2.7075 |
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Maximum atom distance is 4.3325Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C4 |
112.516 |
|
N1 |
C3 |
C5 |
112.516 |
|
C2 |
N1 |
C3 |
104.527 |
|
C2 |
C4 |
C5 |
105.221 |
|
C3 |
C5 |
C4 |
105.221 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H6 |
120.834 |
|
N1 |
C3 |
H7 |
120.834 |
|
C2 |
C4 |
H8 |
126.313 |
|
C3 |
C5 |
H9 |
126.313 |
|
C4 |
C2 |
H6 |
126.651 |
|
C4 |
C5 |
H9 |
128.466 |
|
C5 |
C3 |
H7 |
126.651 |
|
C5 |
C4 |
H8 |
128.466 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.