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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/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 |
1.2443 |
|
1.2443 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.0629 |
0.4248 |
|
0.4248 |
1.0629 |
0.0000 |
| C3 |
0.0000 |
-1.0629 |
0.4248 |
|
0.4248 |
-1.0629 |
0.0000 |
| C4 |
0.0000 |
0.6785 |
-0.9828 |
|
-0.9828 |
0.6785 |
0.0000 |
| C5 |
0.0000 |
-0.6785 |
-0.9828 |
|
-0.9828 |
-0.6785 |
0.0000 |
| H6 |
0.0000 |
2.0684 |
0.8190 |
|
0.8190 |
2.0684 |
0.0000 |
| H7 |
0.0000 |
-2.0684 |
0.8190 |
|
0.8190 |
-2.0684 |
0.0000 |
| H8 |
0.0000 |
1.3492 |
-1.8258 |
|
-1.8258 |
1.3492 |
0.0000 |
| H9 |
0.0000 |
-1.3492 |
-1.8258 |
|
-1.8258 |
-1.3492 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3421 |
1.3421 |
2.3282 |
2.3282 |
2.1117 |
2.1117 |
3.3535 |
3.3535 |
| C2 |
1.3421 |
| 2.1258 |
1.4592 |
2.2392 |
1.0800 |
3.1561 |
2.2688 |
3.2990 |
| C3 |
1.3421 |
2.1258 |
| 2.2392 |
1.4592 |
3.1561 |
1.0800 |
3.2990 |
2.2688 |
| C4 |
2.3282 |
1.4592 |
2.2392 |
|
1.3570 |
2.2756 |
3.2852 |
1.0772 |
2.1960 |
| C5 |
2.3282 |
2.2392 |
1.4592 |
1.3570 |
| 3.2852 |
2.2756 |
2.1960 |
1.0772 |
| H6 |
2.1117 |
1.0800 |
3.1561 |
2.2756 |
3.2852 |
| 4.1369 |
2.7408 |
4.3215 |
| H7 |
2.1117 |
3.1561 |
1.0800 |
3.2852 |
2.2756 |
4.1369 |
| 4.3215 |
2.7408 |
| H8 |
3.3535 |
2.2688 |
3.2990 |
1.0772 |
2.1960 |
2.7408 |
4.3215 |
| 2.6984 |
| H9 |
3.3535 |
3.2990 |
2.2688 |
2.1960 |
1.0772 |
4.3215 |
2.7408 |
2.6984 |
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Maximum atom distance is 4.3215Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C4 |
112.356 |
|
N1 |
C3 |
C5 |
112.356 |
|
C2 |
N1 |
C3 |
104.740 |
|
C2 |
C4 |
C5 |
105.274 |
|
C3 |
C5 |
C4 |
105.274 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H6 |
120.964 |
|
N1 |
C3 |
H7 |
120.964 |
|
C2 |
C4 |
H8 |
126.219 |
|
C3 |
C5 |
H9 |
126.219 |
|
C4 |
C2 |
H6 |
126.680 |
|
C4 |
C5 |
H9 |
128.507 |
|
C5 |
C3 |
H7 |
126.680 |
|
C5 |
C4 |
H8 |
128.507 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.