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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
PBEPBEultrafine/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
1.1229 |
|
1.1229 |
0.0000 |
0.0000 |
| H2 |
0.0000 |
0.0000 |
2.1348 |
|
2.1348 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.1280 |
0.3341 |
|
0.3341 |
1.1280 |
0.0000 |
| C4 |
0.0000 |
-1.1280 |
0.3341 |
|
0.3341 |
-1.1280 |
0.0000 |
| C5 |
0.0000 |
0.7130 |
-0.9872 |
|
-0.9872 |
0.7130 |
0.0000 |
| C6 |
0.0000 |
-0.7130 |
-0.9872 |
|
-0.9872 |
-0.7130 |
0.0000 |
| H7 |
0.0000 |
2.1195 |
0.7774 |
|
0.7774 |
2.1195 |
0.0000 |
| H8 |
0.0000 |
-2.1195 |
0.7774 |
|
0.7774 |
-2.1195 |
0.0000 |
| H9 |
0.0000 |
1.3655 |
-1.8567 |
|
-1.8567 |
1.3655 |
0.0000 |
| H10 |
0.0000 |
-1.3655 |
-1.8567 |
|
-1.8567 |
-1.3655 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0119 |
1.3764 |
1.3764 |
2.2273 |
2.2273 |
2.1475 |
2.1475 |
3.2776 |
3.2776 |
| H2 |
1.0119 |
| 2.1248 |
2.1248 |
3.2023 |
3.2023 |
2.5169 |
2.5169 |
4.2186 |
4.2186 |
| C3 |
1.3764 |
2.1248 |
| 2.2560 |
1.3849 |
2.2660 |
1.0861 |
3.2776 |
2.2036 |
3.3192 |
| C4 |
1.3764 |
2.1248 |
2.2560 |
| 2.2660 |
1.3849 |
3.2776 |
1.0861 |
3.3192 |
2.2036 |
| C5 |
2.2273 |
3.2023 |
1.3849 |
2.2660 |
|
1.4260 |
2.2566 |
3.3372 |
1.0871 |
2.2531 |
| C6 |
2.2273 |
3.2023 |
2.2660 |
1.3849 |
1.4260 |
| 3.3372 |
2.2566 |
2.2531 |
1.0871 |
| H7 |
2.1475 |
2.5169 |
1.0861 |
3.2776 |
2.2566 |
3.3372 |
| 4.2390 |
2.7399 |
4.3685 |
| H8 |
2.1475 |
2.5169 |
3.2776 |
1.0861 |
3.3372 |
2.2566 |
4.2390 |
| 4.3685 |
2.7399 |
| H9 |
3.2776 |
4.2186 |
2.2036 |
3.3192 |
1.0871 |
2.2531 |
2.7399 |
4.3685 |
| 2.7310 |
| H10 |
3.2776 |
4.2186 |
3.3192 |
2.2036 |
2.2531 |
1.0871 |
4.3685 |
2.7399 |
2.7310 |
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Maximum atom distance is 4.3685Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
107.529 |
|
N1 |
C4 |
C6 |
107.529 |
|
C3 |
N1 |
C4 |
110.069 |
|
C3 |
C5 |
C6 |
107.436 |
|
C4 |
C6 |
C5 |
107.436 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
120.943 |
|
N1 |
C4 |
H8 |
120.943 |
|
H2 |
N1 |
C3 |
124.965 |
|
H2 |
N1 |
C4 |
124.965 |
|
C3 |
C5 |
H9 |
125.678 |
|
C4 |
C6 |
H10 |
125.678 |
|
C5 |
C3 |
H7 |
131.528 |
|
C5 |
C6 |
H10 |
126.886 |
|
C6 |
C4 |
H8 |
131.528 |
|
C6 |
C5 |
H9 |
126.886 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.