|
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
LSDA/3-21G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
1.1242 |
|
1.1242 |
0.0000 |
0.0000 |
| H2 |
0.0000 |
0.0000 |
2.1441 |
|
2.1441 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.1284 |
0.3325 |
|
0.3325 |
1.1284 |
0.0000 |
| C4 |
0.0000 |
-1.1284 |
0.3325 |
|
0.3325 |
-1.1284 |
0.0000 |
| C5 |
0.0000 |
0.7113 |
-0.9833 |
|
-0.9833 |
0.7113 |
0.0000 |
| C6 |
0.0000 |
-0.7113 |
-0.9833 |
|
-0.9833 |
-0.7113 |
0.0000 |
| H7 |
0.0000 |
2.1283 |
0.7554 |
|
0.7554 |
2.1283 |
0.0000 |
| H8 |
0.0000 |
-2.1283 |
0.7554 |
|
0.7554 |
-2.1283 |
0.0000 |
| H9 |
0.0000 |
1.3566 |
-1.8575 |
|
-1.8575 |
1.3566 |
0.0000 |
| H10 |
0.0000 |
-1.3566 |
-1.8575 |
|
-1.8575 |
-1.3566 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0199 |
1.3784 |
1.3784 |
2.2243 |
2.2243 |
2.1600 |
2.1600 |
3.2759 |
3.2759 |
| H2 |
1.0199 |
| 2.1343 |
2.1343 |
3.2073 |
3.2073 |
2.5413 |
2.5413 |
4.2254 |
4.2254 |
| C3 |
1.3784 |
2.1343 |
| 2.2567 |
1.3803 |
2.2618 |
1.0857 |
3.2840 |
2.2019 |
3.3123 |
| C4 |
1.3784 |
2.1343 |
2.2567 |
| 2.2618 |
1.3803 |
3.2840 |
1.0857 |
3.3123 |
2.2019 |
| C5 |
2.2243 |
3.2073 |
1.3803 |
2.2618 |
|
1.4226 |
2.2430 |
3.3296 |
1.0866 |
2.2451 |
| C6 |
2.2243 |
3.2073 |
2.2618 |
1.3803 |
1.4226 |
| 3.3296 |
2.2430 |
2.2451 |
1.0866 |
| H7 |
2.1600 |
2.5413 |
1.0857 |
3.2840 |
2.2430 |
3.3296 |
| 4.2566 |
2.7245 |
4.3557 |
| H8 |
2.1600 |
2.5413 |
3.2840 |
1.0857 |
3.3296 |
2.2430 |
4.2566 |
| 4.3557 |
2.7245 |
| H9 |
3.2759 |
4.2254 |
2.2019 |
3.3123 |
1.0866 |
2.2451 |
2.7245 |
4.3557 |
| 2.7132 |
| H10 |
3.2759 |
4.2254 |
3.3123 |
2.2019 |
2.2451 |
1.0866 |
4.3557 |
2.7245 |
2.7132 |
|
Maximum atom distance is 4.3557Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
107.469 |
|
N1 |
C4 |
C6 |
107.469 |
|
C3 |
N1 |
C4 |
109.890 |
|
C3 |
C5 |
C6 |
107.586 |
|
C4 |
C6 |
C5 |
107.586 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
122.019 |
|
N1 |
C4 |
H8 |
122.019 |
|
H2 |
N1 |
C3 |
125.055 |
|
H2 |
N1 |
C4 |
125.055 |
|
C3 |
C5 |
H9 |
125.981 |
|
C4 |
C6 |
H10 |
125.981 |
|
C5 |
C3 |
H7 |
130.512 |
|
C5 |
C6 |
H10 |
126.433 |
|
C6 |
C4 |
H8 |
130.512 |
|
C6 |
C5 |
H9 |
126.433 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.