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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
MP3=FULL/6-311+G(3df,2p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
1.1153 |
|
1.1153 |
0.0000 |
0.0000 |
| H2 |
0.0000 |
0.0000 |
2.1140 |
|
2.1140 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.1175 |
0.3306 |
|
0.3306 |
1.1175 |
0.0000 |
| C4 |
0.0000 |
-1.1175 |
0.3306 |
|
0.3306 |
-1.1175 |
0.0000 |
| C5 |
0.0000 |
0.7108 |
-0.9785 |
|
-0.9785 |
0.7108 |
0.0000 |
| C6 |
0.0000 |
-0.7108 |
-0.9785 |
|
-0.9785 |
-0.7108 |
0.0000 |
| H7 |
0.0000 |
2.0999 |
0.7625 |
|
0.7625 |
2.0999 |
0.0000 |
| H8 |
0.0000 |
-2.0999 |
0.7625 |
|
0.7625 |
-2.0999 |
0.0000 |
| H9 |
0.0000 |
1.3570 |
-1.8359 |
|
-1.8359 |
1.3570 |
0.0000 |
| H10 |
0.0000 |
-1.3570 |
-1.8359 |
|
-1.8359 |
-1.3570 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
0.9987 |
1.3655 |
1.3655 |
2.2111 |
2.2111 |
2.1293 |
2.1293 |
3.2483 |
3.2483 |
| H2 |
0.9987 |
| 2.1046 |
2.1046 |
3.1731 |
3.1731 |
2.4972 |
2.4972 |
4.1765 |
4.1765 |
| C3 |
1.3655 |
2.1046 |
| 2.2350 |
1.3708 |
2.2486 |
1.0731 |
3.2463 |
2.1797 |
3.2889 |
| C4 |
1.3655 |
2.1046 |
2.2350 |
| 2.2486 |
1.3708 |
3.2463 |
1.0731 |
3.2889 |
2.1797 |
| C5 |
2.2111 |
3.1731 |
1.3708 |
2.2486 |
|
1.4215 |
2.2273 |
3.3062 |
1.0737 |
2.2385 |
| C6 |
2.2111 |
3.1731 |
2.2486 |
1.3708 |
1.4215 |
| 3.3062 |
2.2273 |
2.2385 |
1.0737 |
| H7 |
2.1293 |
2.4972 |
1.0731 |
3.2463 |
2.2273 |
3.3062 |
| 4.1998 |
2.7026 |
4.3246 |
| H8 |
2.1293 |
2.4972 |
3.2463 |
1.0731 |
3.3062 |
2.2273 |
4.1998 |
| 4.3246 |
2.7026 |
| H9 |
3.2483 |
4.1765 |
2.1797 |
3.2889 |
1.0737 |
2.2385 |
2.7026 |
4.3246 |
| 2.7140 |
| H10 |
3.2483 |
4.1765 |
3.2889 |
2.1797 |
2.2385 |
1.0737 |
4.3246 |
2.7026 |
2.7140 |
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Maximum atom distance is 4.3246Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
107.816 |
|
N1 |
C4 |
C6 |
107.816 |
|
C3 |
N1 |
C4 |
109.845 |
|
C3 |
C5 |
C6 |
107.261 |
|
C4 |
C6 |
C5 |
107.261 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
121.188 |
|
N1 |
C4 |
H8 |
121.188 |
|
H2 |
N1 |
C3 |
125.077 |
|
H2 |
N1 |
C4 |
125.077 |
|
C3 |
C5 |
H9 |
125.734 |
|
C4 |
C6 |
H10 |
125.734 |
|
C5 |
C3 |
H7 |
130.996 |
|
C5 |
C6 |
H10 |
127.005 |
|
C6 |
C4 |
H8 |
130.996 |
|
C6 |
C5 |
H9 |
127.005 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.