|
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
MP2=FULL/STO-3G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
1.1445 |
|
1.1445 |
0.0000 |
0.0000 |
| H2 |
0.0000 |
0.0000 |
2.1858 |
|
2.1858 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.1485 |
0.3300 |
|
0.3300 |
1.1485 |
0.0000 |
| C4 |
0.0000 |
-1.1485 |
0.3300 |
|
0.3300 |
-1.1485 |
0.0000 |
| C5 |
0.0000 |
0.7221 |
-0.9964 |
|
-0.9964 |
0.7221 |
0.0000 |
| C6 |
0.0000 |
-0.7221 |
-0.9964 |
|
-0.9964 |
-0.7221 |
0.0000 |
| H7 |
0.0000 |
2.1499 |
0.7749 |
|
0.7749 |
2.1499 |
0.0000 |
| H8 |
0.0000 |
-2.1499 |
0.7749 |
|
0.7749 |
-2.1499 |
0.0000 |
| H9 |
0.0000 |
1.3744 |
-1.8752 |
|
-1.8752 |
1.3744 |
0.0000 |
| H10 |
0.0000 |
-1.3744 |
-1.8752 |
|
-1.8752 |
-1.3744 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0412 |
1.4080 |
1.4080 |
2.2594 |
2.2594 |
2.1814 |
2.1814 |
3.3178 |
3.3178 |
| H2 |
1.0412 |
| 2.1824 |
2.1824 |
3.2631 |
3.2631 |
2.5715 |
2.5715 |
4.2873 |
4.2873 |
| C3 |
1.4080 |
2.1824 |
| 2.2969 |
1.3932 |
2.2931 |
1.0958 |
3.3282 |
2.2168 |
3.3507 |
| C4 |
1.4080 |
2.1824 |
2.2969 |
| 2.2931 |
1.3932 |
3.3282 |
1.0958 |
3.3507 |
2.2168 |
| C5 |
2.2594 |
3.2631 |
1.3932 |
2.2931 |
|
1.4442 |
2.2751 |
3.3743 |
1.0945 |
2.2732 |
| C6 |
2.2594 |
3.2631 |
2.2931 |
1.3932 |
1.4442 |
| 3.3743 |
2.2751 |
2.2732 |
1.0945 |
| H7 |
2.1814 |
2.5715 |
1.0958 |
3.3282 |
2.2751 |
3.3743 |
| 4.2998 |
2.7613 |
4.4095 |
| H8 |
2.1814 |
2.5715 |
3.3282 |
1.0958 |
3.3743 |
2.2751 |
4.2998 |
| 4.4095 |
2.7613 |
| H9 |
3.3178 |
4.2873 |
2.2168 |
3.3507 |
1.0945 |
2.2732 |
2.7613 |
4.4095 |
| 2.7487 |
| H10 |
3.3178 |
4.2873 |
3.3507 |
2.2168 |
2.2732 |
1.0945 |
4.4095 |
2.7613 |
2.7487 |
|
Maximum atom distance is 4.4095Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
107.528 |
|
N1 |
C4 |
C6 |
107.528 |
|
C3 |
N1 |
C4 |
109.305 |
|
C3 |
C5 |
C6 |
107.820 |
|
C4 |
C6 |
C5 |
107.820 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
120.695 |
|
N1 |
C4 |
H8 |
120.695 |
|
H2 |
N1 |
C3 |
125.348 |
|
H2 |
N1 |
C4 |
125.348 |
|
C3 |
C5 |
H9 |
125.599 |
|
C4 |
C6 |
H10 |
125.599 |
|
C5 |
C3 |
H7 |
131.777 |
|
C5 |
C6 |
H10 |
126.581 |
|
C6 |
C4 |
H8 |
131.777 |
|
C6 |
C5 |
H9 |
126.581 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.