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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
B2PLYP=FULLultrafine/cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
1.1233 |
|
1.1233 |
0.0000 |
0.0000 |
| H2 |
0.0000 |
0.0000 |
2.1329 |
|
2.1329 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.1267 |
0.3346 |
|
0.3346 |
1.1267 |
0.0000 |
| C4 |
0.0000 |
-1.1267 |
0.3346 |
|
0.3346 |
-1.1267 |
0.0000 |
| C5 |
0.0000 |
0.7138 |
-0.9872 |
|
-0.9872 |
0.7138 |
0.0000 |
| C6 |
0.0000 |
-0.7138 |
-0.9872 |
|
-0.9872 |
-0.7138 |
0.0000 |
| H7 |
0.0000 |
2.1199 |
0.7732 |
|
0.7732 |
2.1199 |
0.0000 |
| H8 |
0.0000 |
-2.1199 |
0.7732 |
|
0.7732 |
-2.1199 |
0.0000 |
| H9 |
0.0000 |
1.3674 |
-1.8554 |
|
-1.8554 |
1.3674 |
0.0000 |
| H10 |
0.0000 |
-1.3674 |
-1.8554 |
|
-1.8554 |
-1.3674 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0097 |
1.3753 |
1.3753 |
2.2279 |
2.2279 |
2.1487 |
2.1487 |
3.2776 |
3.2776 |
| H2 |
1.0097 |
| 2.1221 |
2.1221 |
3.2008 |
3.2008 |
2.5185 |
2.5185 |
4.2162 |
4.2162 |
| C3 |
1.3753 |
2.1221 |
| 2.2534 |
1.3848 |
2.2659 |
1.0858 |
3.2761 |
2.2032 |
3.3191 |
| C4 |
1.3753 |
2.1221 |
2.2534 |
| 2.2659 |
1.3848 |
3.2761 |
1.0858 |
3.3191 |
2.2032 |
| C5 |
2.2279 |
3.2008 |
1.3848 |
2.2659 |
|
1.4275 |
2.2531 |
3.3360 |
1.0867 |
2.2550 |
| C6 |
2.2279 |
3.2008 |
2.2659 |
1.3848 |
1.4275 |
| 3.3360 |
2.2531 |
2.2550 |
1.0867 |
| H7 |
2.1487 |
2.5185 |
1.0858 |
3.2761 |
2.2531 |
3.3360 |
| 4.2399 |
2.7342 |
4.3670 |
| H8 |
2.1487 |
2.5185 |
3.2761 |
1.0858 |
3.3360 |
2.2531 |
4.2399 |
| 4.3670 |
2.7342 |
| H9 |
3.2776 |
4.2162 |
2.2032 |
3.3191 |
1.0867 |
2.2550 |
2.7342 |
4.3670 |
| 2.7348 |
| H10 |
3.2776 |
4.2162 |
3.3191 |
2.2032 |
2.2550 |
1.0867 |
4.3670 |
2.7342 |
2.7348 |
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Maximum atom distance is 4.3670Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
107.645 |
|
N1 |
C4 |
C6 |
107.645 |
|
C3 |
N1 |
C4 |
110.014 |
|
C3 |
C5 |
C6 |
107.348 |
|
C4 |
C6 |
C5 |
107.348 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
121.181 |
|
N1 |
C4 |
H8 |
121.181 |
|
H2 |
N1 |
C3 |
124.993 |
|
H2 |
N1 |
C4 |
124.993 |
|
C3 |
C5 |
H9 |
125.677 |
|
C4 |
C6 |
H10 |
125.677 |
|
C5 |
C3 |
H7 |
131.174 |
|
C5 |
C6 |
H10 |
126.975 |
|
C6 |
C4 |
H8 |
131.174 |
|
C6 |
C5 |
H9 |
126.975 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.