|
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
TPSSh/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
1.1196 |
|
1.1196 |
0.0000 |
0.0000 |
| H2 |
0.0000 |
0.0000 |
2.1251 |
|
2.1251 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.1240 |
0.3313 |
|
0.3313 |
1.1240 |
0.0000 |
| C4 |
0.0000 |
-1.1240 |
0.3313 |
|
0.3313 |
-1.1240 |
0.0000 |
| C5 |
0.0000 |
0.7116 |
-0.9822 |
|
-0.9822 |
0.7116 |
0.0000 |
| C6 |
0.0000 |
-0.7116 |
-0.9822 |
|
-0.9822 |
-0.7116 |
0.0000 |
| H7 |
0.0000 |
2.1089 |
0.7709 |
|
0.7709 |
2.1089 |
0.0000 |
| H8 |
0.0000 |
-2.1089 |
0.7709 |
|
0.7709 |
-2.1089 |
0.0000 |
| H9 |
0.0000 |
1.3589 |
-1.8463 |
|
-1.8463 |
1.3589 |
0.0000 |
| H10 |
0.0000 |
-1.3589 |
-1.8463 |
|
-1.8463 |
-1.3589 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0055 |
1.3729 |
1.3729 |
2.2190 |
2.2190 |
2.1375 |
2.1375 |
3.2624 |
3.2624 |
| H2 |
1.0055 |
| 2.1169 |
2.1169 |
3.1877 |
3.1877 |
2.5062 |
2.5062 |
4.1975 |
4.1975 |
| C3 |
1.3729 |
2.1169 |
| 2.2481 |
1.3767 |
2.2572 |
1.0785 |
3.2627 |
2.1902 |
3.3026 |
| C4 |
1.3729 |
2.1169 |
2.2481 |
| 2.2572 |
1.3767 |
3.2627 |
1.0785 |
3.3026 |
2.1902 |
| C5 |
2.2190 |
3.1877 |
1.3767 |
2.2572 |
|
1.4232 |
2.2418 |
3.3209 |
1.0797 |
2.2436 |
| C6 |
2.2190 |
3.1877 |
2.2572 |
1.3767 |
1.4232 |
| 3.3209 |
2.2418 |
2.2436 |
1.0797 |
| H7 |
2.1375 |
2.5062 |
1.0785 |
3.2627 |
2.2418 |
3.3209 |
| 4.2178 |
2.7226 |
4.3446 |
| H8 |
2.1375 |
2.5062 |
3.2627 |
1.0785 |
3.3209 |
2.2418 |
4.2178 |
| 4.3446 |
2.7226 |
| H9 |
3.2624 |
4.1975 |
2.1902 |
3.3026 |
1.0797 |
2.2436 |
2.7226 |
4.3446 |
| 2.7178 |
| H10 |
3.2624 |
4.1975 |
3.3026 |
2.1902 |
2.2436 |
1.0797 |
4.3446 |
2.7226 |
2.7178 |
|
Maximum atom distance is 4.3446Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
107.612 |
|
N1 |
C4 |
C6 |
107.612 |
|
C3 |
N1 |
C4 |
109.913 |
|
C3 |
C5 |
C6 |
107.431 |
|
C4 |
C6 |
C5 |
107.431 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
120.900 |
|
N1 |
C4 |
H8 |
120.900 |
|
H2 |
N1 |
C3 |
125.043 |
|
H2 |
N1 |
C4 |
125.043 |
|
C3 |
C5 |
H9 |
125.733 |
|
C4 |
C6 |
H10 |
125.733 |
|
C5 |
C3 |
H7 |
131.488 |
|
C5 |
C6 |
H10 |
126.836 |
|
C6 |
C4 |
H8 |
131.488 |
|
C6 |
C5 |
H9 |
126.836 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.