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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/Def2TZVPP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
1.1060 |
|
1.1060 |
0.0000 |
0.0000 |
| H2 |
0.0000 |
0.0000 |
2.0923 |
|
2.0923 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.1094 |
0.3257 |
|
0.3257 |
1.1094 |
0.0000 |
| C4 |
0.0000 |
-1.1094 |
0.3257 |
|
0.3257 |
-1.1094 |
0.0000 |
| C5 |
0.0000 |
0.7085 |
-0.9676 |
|
-0.9676 |
0.7085 |
0.0000 |
| C6 |
0.0000 |
-0.7085 |
-0.9676 |
|
-0.9676 |
-0.7085 |
0.0000 |
| H7 |
0.0000 |
2.0857 |
0.7537 |
|
0.7537 |
2.0857 |
0.0000 |
| H8 |
0.0000 |
-2.0857 |
0.7537 |
|
0.7537 |
-2.0857 |
0.0000 |
| H9 |
0.0000 |
1.3516 |
-1.8197 |
|
-1.8197 |
1.3516 |
0.0000 |
| H10 |
0.0000 |
-1.3516 |
-1.8197 |
|
-1.8197 |
-1.3516 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
0.9863 |
1.3563 |
1.3563 |
2.1913 |
2.1913 |
2.1152 |
2.1152 |
3.2228 |
3.2228 |
| H2 |
0.9863 |
| 2.0861 |
2.0861 |
3.1408 |
3.1408 |
2.4783 |
2.4783 |
4.1389 |
4.1389 |
| C3 |
1.3563 |
2.0861 |
| 2.2187 |
1.3540 |
2.2310 |
1.0660 |
3.2236 |
2.1590 |
3.2648 |
| C4 |
1.3563 |
2.0861 |
2.2187 |
| 2.2310 |
1.3540 |
3.2236 |
1.0660 |
3.2648 |
2.1590 |
| C5 |
2.1913 |
3.1408 |
1.3540 |
2.2310 |
|
1.4171 |
2.2044 |
3.2818 |
1.0675 |
2.2294 |
| C6 |
2.1913 |
3.1408 |
2.2310 |
1.3540 |
1.4171 |
| 3.2818 |
2.2044 |
2.2294 |
1.0675 |
| H7 |
2.1152 |
2.4783 |
1.0660 |
3.2236 |
2.2044 |
3.2818 |
| 4.1714 |
2.6760 |
4.2939 |
| H8 |
2.1152 |
2.4783 |
3.2236 |
1.0660 |
3.2818 |
2.2044 |
4.1714 |
| 4.2939 |
2.6760 |
| H9 |
3.2228 |
4.1389 |
2.1590 |
3.2648 |
1.0675 |
2.2294 |
2.6760 |
4.2939 |
| 2.7033 |
| H10 |
3.2228 |
4.1389 |
3.2648 |
2.1590 |
2.2294 |
1.0675 |
4.2939 |
2.6760 |
2.7033 |
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Maximum atom distance is 4.2939Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
107.901 |
|
N1 |
C4 |
C6 |
107.901 |
|
C3 |
N1 |
C4 |
109.759 |
|
C3 |
C5 |
C6 |
107.220 |
|
C4 |
C6 |
C5 |
107.220 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
121.208 |
|
N1 |
C4 |
H8 |
121.208 |
|
H2 |
N1 |
C3 |
125.120 |
|
H2 |
N1 |
C4 |
125.120 |
|
C3 |
C5 |
H9 |
125.738 |
|
C4 |
C6 |
H10 |
125.738 |
|
C5 |
C3 |
H7 |
130.892 |
|
C5 |
C6 |
H10 |
127.043 |
|
C6 |
C4 |
H8 |
130.892 |
|
C6 |
C5 |
H9 |
127.043 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.