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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
HF/aug-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 |
1.1154 |
|
1.1154 |
0.0000 |
0.0000 |
| H2 |
0.0000 |
0.0000 |
2.1087 |
|
2.1087 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.1147 |
0.3285 |
|
0.3285 |
1.1147 |
0.0000 |
| C4 |
0.0000 |
-1.1147 |
0.3285 |
|
0.3285 |
-1.1147 |
0.0000 |
| C5 |
0.0000 |
0.7151 |
-0.9752 |
|
-0.9752 |
0.7151 |
0.0000 |
| C6 |
0.0000 |
-0.7151 |
-0.9752 |
|
-0.9752 |
-0.7151 |
0.0000 |
| H7 |
0.0000 |
2.1015 |
0.7564 |
|
0.7564 |
2.1015 |
0.0000 |
| H8 |
0.0000 |
-2.1015 |
0.7564 |
|
0.7564 |
-2.1015 |
0.0000 |
| H9 |
0.0000 |
1.3642 |
-1.8343 |
|
-1.8343 |
1.3642 |
0.0000 |
| H10 |
0.0000 |
-1.3642 |
-1.8343 |
|
-1.8343 |
-1.3642 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
0.9933 |
1.3645 |
1.3645 |
2.2095 |
2.2095 |
2.1320 |
2.1320 |
3.2499 |
3.2499 |
| H2 |
0.9933 |
| 2.1004 |
2.1004 |
3.1657 |
3.1657 |
2.4990 |
2.4990 |
4.1723 |
4.1723 |
| C3 |
1.3645 |
2.1004 |
| 2.2295 |
1.3635 |
2.2467 |
1.0756 |
3.2446 |
2.1771 |
3.2898 |
| C4 |
1.3645 |
2.1004 |
2.2295 |
| 2.2467 |
1.3635 |
3.2446 |
1.0756 |
3.2898 |
2.1771 |
| C5 |
2.2095 |
3.1657 |
1.3635 |
2.2467 |
|
1.4302 |
2.2183 |
3.3063 |
1.0767 |
2.2498 |
| C6 |
2.2095 |
3.1657 |
2.2467 |
1.3635 |
1.4302 |
| 3.3063 |
2.2183 |
2.2498 |
1.0767 |
| H7 |
2.1320 |
2.4990 |
1.0756 |
3.2446 |
2.2183 |
3.3063 |
| 4.2031 |
2.6936 |
4.3270 |
| H8 |
2.1320 |
2.4990 |
3.2446 |
1.0756 |
3.3063 |
2.2183 |
4.2031 |
| 4.3270 |
2.6936 |
| H9 |
3.2499 |
4.1723 |
2.1771 |
3.2898 |
1.0767 |
2.2498 |
2.6936 |
4.3270 |
| 2.7283 |
| H10 |
3.2499 |
4.1723 |
3.2898 |
2.1771 |
2.2498 |
1.0767 |
4.3270 |
2.6936 |
2.7283 |
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Maximum atom distance is 4.3270Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
108.176 |
|
N1 |
C4 |
C6 |
108.176 |
|
C3 |
N1 |
C4 |
109.562 |
|
C3 |
C5 |
C6 |
107.043 |
|
C4 |
C6 |
C5 |
107.043 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
121.337 |
|
N1 |
C4 |
H8 |
121.337 |
|
H2 |
N1 |
C3 |
125.219 |
|
H2 |
N1 |
C4 |
125.219 |
|
C3 |
C5 |
H9 |
125.885 |
|
C4 |
C6 |
H10 |
125.885 |
|
C5 |
C3 |
H7 |
130.487 |
|
C5 |
C6 |
H10 |
127.072 |
|
C6 |
C4 |
H8 |
130.487 |
|
C6 |
C5 |
H9 |
127.072 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.