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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
CCSD/6-311G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
1.1228 |
|
1.1228 |
0.0000 |
0.0000 |
| H2 |
0.0000 |
0.0000 |
2.1276 |
|
2.1276 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.1253 |
0.3324 |
|
0.3324 |
1.1253 |
0.0000 |
| C4 |
0.0000 |
-1.1253 |
0.3324 |
|
0.3324 |
-1.1253 |
0.0000 |
| C5 |
0.0000 |
0.7159 |
-0.9844 |
|
-0.9844 |
0.7159 |
0.0000 |
| C6 |
0.0000 |
-0.7159 |
-0.9844 |
|
-0.9844 |
-0.7159 |
0.0000 |
| H7 |
0.0000 |
2.1143 |
0.7678 |
|
0.7678 |
2.1143 |
0.0000 |
| H8 |
0.0000 |
-2.1143 |
0.7678 |
|
0.7678 |
-2.1143 |
0.0000 |
| H9 |
0.0000 |
1.3655 |
-1.8489 |
|
-1.8489 |
1.3655 |
0.0000 |
| H10 |
0.0000 |
-1.3655 |
-1.8489 |
|
-1.8489 |
-1.3655 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0048 |
1.3751 |
1.3751 |
2.2255 |
2.2255 |
2.1439 |
2.1439 |
3.2704 |
3.2704 |
| H2 |
1.0048 |
| 2.1188 |
2.1188 |
3.1933 |
3.1933 |
2.5138 |
2.5138 |
4.2045 |
4.2045 |
| C3 |
1.3751 |
2.1188 |
| 2.2505 |
1.3789 |
2.2636 |
1.0806 |
3.2687 |
2.1945 |
3.3109 |
| C4 |
1.3751 |
2.1188 |
2.2505 |
| 2.2636 |
1.3789 |
3.2687 |
1.0806 |
3.3109 |
2.1945 |
| C5 |
2.2255 |
3.1933 |
1.3789 |
2.2636 |
|
1.4318 |
2.2418 |
3.3287 |
1.0814 |
2.2538 |
| C6 |
2.2255 |
3.1933 |
2.2636 |
1.3789 |
1.4318 |
| 3.3287 |
2.2418 |
2.2538 |
1.0814 |
| H7 |
2.1439 |
2.5138 |
1.0806 |
3.2687 |
2.2418 |
3.3287 |
| 4.2286 |
2.7218 |
4.3539 |
| H8 |
2.1439 |
2.5138 |
3.2687 |
1.0806 |
3.3287 |
2.2418 |
4.2286 |
| 4.3539 |
2.7218 |
| H9 |
3.2704 |
4.2045 |
2.1945 |
3.3109 |
1.0814 |
2.2538 |
2.7218 |
4.3539 |
| 2.7310 |
| H10 |
3.2704 |
4.2045 |
3.3109 |
2.1945 |
2.2538 |
1.0814 |
4.3539 |
2.7218 |
2.7310 |
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Maximum atom distance is 4.3539Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
107.814 |
|
N1 |
C4 |
C6 |
107.814 |
|
C3 |
N1 |
C4 |
109.830 |
|
C3 |
C5 |
C6 |
107.271 |
|
C4 |
C6 |
C5 |
107.271 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
121.151 |
|
N1 |
C4 |
H8 |
121.151 |
|
H2 |
N1 |
C3 |
125.085 |
|
H2 |
N1 |
C4 |
125.085 |
|
C3 |
C5 |
H9 |
125.806 |
|
C4 |
C6 |
H10 |
125.806 |
|
C5 |
C3 |
H7 |
131.035 |
|
C5 |
C6 |
H10 |
126.923 |
|
C6 |
C4 |
H8 |
131.035 |
|
C6 |
C5 |
H9 |
126.923 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.