|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C4H5N (Pyrrole)
1A1 C2V
1910171554
InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H INChIKey=KAESVJOAVNADME-UHFFFAOYSA-N
B2PLYP/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 |
1.1320 |
|
1.1320 |
0.0000 |
0.0000 |
| H2 |
0.0000 |
0.0000 |
2.1377 |
|
2.1377 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.1372 |
0.3323 |
|
0.3323 |
1.1372 |
0.0000 |
| C4 |
0.0000 |
-1.1372 |
0.3323 |
|
0.3323 |
-1.1372 |
0.0000 |
| C5 |
0.0000 |
0.7173 |
-0.9884 |
|
-0.9884 |
0.7173 |
0.0000 |
| C6 |
0.0000 |
-0.7173 |
-0.9884 |
|
-0.9884 |
-0.7173 |
0.0000 |
| H7 |
0.0000 |
2.1266 |
0.7606 |
|
0.7606 |
2.1266 |
0.0000 |
| H8 |
0.0000 |
-2.1266 |
0.7606 |
|
0.7606 |
-2.1266 |
0.0000 |
| H9 |
0.0000 |
1.3604 |
-1.8554 |
|
-1.8554 |
1.3604 |
0.0000 |
| H10 |
0.0000 |
-1.3604 |
-1.8554 |
|
-1.8554 |
-1.3604 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0057 |
1.3902 |
1.3902 |
2.2385 |
2.2385 |
2.1588 |
2.1588 |
3.2826 |
3.2826 |
| H2 |
1.0057 |
| 2.1337 |
2.1337 |
3.2073 |
3.2073 |
2.5336 |
2.5336 |
4.2185 |
4.2185 |
| C3 |
1.3902 |
2.1337 |
| 2.2744 |
1.3859 |
2.2767 |
1.0781 |
3.2918 |
2.1991 |
3.3202 |
| C4 |
1.3902 |
2.1337 |
2.2744 |
| 2.2767 |
1.3859 |
3.2918 |
1.0781 |
3.3202 |
2.1991 |
| C5 |
2.2385 |
3.2073 |
1.3859 |
2.2767 |
|
1.4346 |
2.2461 |
3.3387 |
1.0795 |
2.2513 |
| C6 |
2.2385 |
3.2073 |
2.2767 |
1.3859 |
1.4346 |
| 3.3387 |
2.2461 |
2.2513 |
1.0795 |
| H7 |
2.1588 |
2.5336 |
1.0781 |
3.2918 |
2.2461 |
3.3387 |
| 4.2533 |
2.7259 |
4.3592 |
| H8 |
2.1588 |
2.5336 |
3.2918 |
1.0781 |
3.3387 |
2.2461 |
4.2533 |
| 4.3592 |
2.7259 |
| H9 |
3.2826 |
4.2185 |
2.1991 |
3.3202 |
1.0795 |
2.2513 |
2.7259 |
4.3592 |
| 2.7207 |
| H10 |
3.2826 |
4.2185 |
3.3202 |
2.1991 |
2.2513 |
1.0795 |
4.3592 |
2.7259 |
2.7207 |
|
Maximum atom distance is 4.3592Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
107.478 |
|
N1 |
C4 |
C6 |
107.478 |
|
C3 |
N1 |
C4 |
109.769 |
|
C3 |
C5 |
C6 |
107.638 |
|
C4 |
C6 |
C5 |
107.638 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
121.482 |
|
N1 |
C4 |
H8 |
121.482 |
|
H2 |
N1 |
C3 |
125.116 |
|
H2 |
N1 |
C4 |
125.116 |
|
C3 |
C5 |
H9 |
125.796 |
|
C4 |
C6 |
H10 |
125.796 |
|
C5 |
C3 |
H7 |
131.041 |
|
C5 |
C6 |
H10 |
126.566 |
|
C6 |
C4 |
H8 |
131.041 |
|
C6 |
C5 |
H9 |
126.566 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.