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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 C4H5N (Pyrrole)
1A1 C2V
1910171554
InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H INChIKey=KAESVJOAVNADME-UHFFFAOYSA-N
HSEh1PBE/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 |
1.1352 |
|
1.1352 |
0.0000 |
0.0000 |
| H2 |
0.0000 |
0.0000 |
2.1737 |
|
2.1737 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.1409 |
0.3257 |
|
0.3257 |
1.1409 |
0.0000 |
| C4 |
0.0000 |
-1.1409 |
0.3257 |
|
0.3257 |
-1.1409 |
0.0000 |
| C5 |
0.0000 |
0.7153 |
-0.9861 |
|
-0.9861 |
0.7153 |
0.0000 |
| C6 |
0.0000 |
-0.7153 |
-0.9861 |
|
-0.9861 |
-0.7153 |
0.0000 |
| H7 |
0.0000 |
2.1388 |
0.7668 |
|
0.7668 |
2.1388 |
0.0000 |
| H8 |
0.0000 |
-2.1388 |
0.7668 |
|
0.7668 |
-2.1388 |
0.0000 |
| H9 |
0.0000 |
1.3610 |
-1.8641 |
|
-1.8641 |
1.3610 |
0.0000 |
| H10 |
0.0000 |
-1.3610 |
-1.8641 |
|
-1.8641 |
-1.3610 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0385 |
1.3989 |
1.3989 |
2.2387 |
2.2387 |
2.1703 |
2.1703 |
3.2936 |
3.2936 |
| H2 |
1.0385 |
| 2.1718 |
2.1718 |
3.2398 |
3.2398 |
2.5600 |
2.5600 |
4.2610 |
4.2610 |
| C3 |
1.3989 |
2.1718 |
| 2.2817 |
1.3791 |
2.2729 |
1.0911 |
3.3092 |
2.2008 |
3.3248 |
| C4 |
1.3989 |
2.1718 |
2.2817 |
| 2.2729 |
1.3791 |
3.3092 |
1.0911 |
3.3248 |
2.2008 |
| C5 |
2.2387 |
3.2398 |
1.3791 |
2.2729 |
|
1.4307 |
2.2581 |
3.3495 |
1.0898 |
2.2543 |
| C6 |
2.2387 |
3.2398 |
2.2729 |
1.3791 |
1.4307 |
| 3.3495 |
2.2581 |
2.2543 |
1.0898 |
| H7 |
2.1703 |
2.5600 |
1.0911 |
3.3092 |
2.2581 |
3.3495 |
| 4.2776 |
2.7435 |
4.3784 |
| H8 |
2.1703 |
2.5600 |
3.3092 |
1.0911 |
3.3495 |
2.2581 |
4.2776 |
| 4.3784 |
2.7435 |
| H9 |
3.2936 |
4.2610 |
2.2008 |
3.3248 |
1.0898 |
2.2543 |
2.7435 |
4.3784 |
| 2.7219 |
| H10 |
3.2936 |
4.2610 |
3.3248 |
2.2008 |
2.2543 |
1.0898 |
4.3784 |
2.7435 |
2.7219 |
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Maximum atom distance is 4.3784Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
107.385 |
|
N1 |
C4 |
C6 |
107.385 |
|
C3 |
N1 |
C4 |
109.284 |
|
C3 |
C5 |
C6 |
107.973 |
|
C4 |
C6 |
C5 |
107.973 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
120.793 |
|
N1 |
C4 |
H8 |
120.793 |
|
H2 |
N1 |
C3 |
125.358 |
|
H2 |
N1 |
C4 |
125.358 |
|
C3 |
C5 |
H9 |
125.697 |
|
C4 |
C6 |
H10 |
125.697 |
|
C5 |
C3 |
H7 |
131.822 |
|
C5 |
C6 |
H10 |
126.330 |
|
C6 |
C4 |
H8 |
131.822 |
|
C6 |
C5 |
H9 |
126.330 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.