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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
HSEh1PBE/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 |
1.1181 |
|
1.1181 |
0.0000 |
0.0000 |
H2 |
0.0000 |
0.0000 |
2.1247 |
|
2.1247 |
0.0000 |
0.0000 |
C3 |
0.0000 |
1.1220 |
0.3336 |
|
0.3336 |
1.1220 |
0.0000 |
C4 |
0.0000 |
-1.1220 |
0.3336 |
|
0.3336 |
-1.1220 |
0.0000 |
C5 |
0.0000 |
0.7114 |
-0.9828 |
|
-0.9828 |
0.7114 |
0.0000 |
C6 |
0.0000 |
-0.7114 |
-0.9828 |
|
-0.9828 |
-0.7114 |
0.0000 |
H7 |
0.0000 |
2.1149 |
0.7697 |
|
0.7697 |
2.1149 |
0.0000 |
H8 |
0.0000 |
-2.1149 |
0.7697 |
|
0.7697 |
-2.1149 |
0.0000 |
H9 |
0.0000 |
1.3646 |
-1.8499 |
|
-1.8499 |
1.3646 |
0.0000 |
H10 |
0.0000 |
-1.3646 |
-1.8499 |
|
-1.8499 |
-1.3646 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
N1 |
|
1.0066 |
1.3690 |
1.3690 |
2.2181 |
2.2181 |
2.1433 |
2.1433 |
3.2667 |
3.2667 |
H2 |
1.0066 |
| 2.1135 |
2.1135 |
3.1879 |
3.1879 |
2.5117 |
2.5117 |
4.2023 |
4.2023 |
C3 |
1.3690 |
2.1135 |
| 2.2440 |
1.3790 |
2.2571 |
1.0844 |
3.2661 |
2.1970 |
3.3092 |
C4 |
1.3690 |
2.1135 |
2.2440 |
| 2.2571 |
1.3790 |
3.2661 |
1.0844 |
3.3092 |
2.1970 |
C5 |
2.2181 |
3.1879 |
1.3790 |
2.2571 |
|
1.4228 |
2.2452 |
3.3256 |
1.0856 |
2.2498 |
C6 |
2.2181 |
3.1879 |
2.2571 |
1.3790 |
1.4228 |
| 3.3256 |
2.2452 |
2.2498 |
1.0856 |
H7 |
2.1433 |
2.5117 |
1.0844 |
3.2661 |
2.2452 |
3.3256 |
| 4.2297 |
2.7250 |
4.3554 |
H8 |
2.1433 |
2.5117 |
3.2661 |
1.0844 |
3.3256 |
2.2452 |
4.2297 |
| 4.3554 |
2.7250 |
H9 |
3.2667 |
4.2023 |
2.1970 |
3.3092 |
1.0856 |
2.2498 |
2.7250 |
4.3554 |
| 2.7292 |
H10 |
3.2667 |
4.2023 |
3.3092 |
2.1970 |
2.2498 |
1.0856 |
4.3554 |
2.7250 |
2.7292 |
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Maximum atom distance is 4.3554Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C3 |
C5 |
107.637 |
|
N1 |
C4 |
C6 |
107.637 |
C3 |
N1 |
C4 |
110.082 |
|
C3 |
C5 |
C6 |
107.322 |
C4 |
C6 |
C5 |
107.322 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C3 |
H7 |
121.327 |
|
N1 |
C4 |
H8 |
121.327 |
H2 |
N1 |
C3 |
124.959 |
|
H2 |
N1 |
C4 |
124.959 |
C3 |
C5 |
H9 |
125.686 |
|
C4 |
C6 |
H10 |
125.686 |
C5 |
C3 |
H7 |
131.036 |
|
C5 |
C6 |
H10 |
126.991 |
C6 |
C4 |
H8 |
131.036 |
|
C6 |
C5 |
H9 |
126.991 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.