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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 (Pyrrole)
1A1 C2V
1910171554
InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H INChIKey=KAESVJOAVNADME-UHFFFAOYSA-N
MP2=FULL/6-311G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
1.1198 |
|
1.1198 |
0.0000 |
0.0000 |
| H2 |
0.0000 |
0.0000 |
2.1261 |
|
2.1261 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.1242 |
0.3358 |
|
0.3358 |
1.1242 |
0.0000 |
| C4 |
0.0000 |
-1.1242 |
0.3358 |
|
0.3358 |
-1.1242 |
0.0000 |
| C5 |
0.0000 |
0.7098 |
-0.9863 |
|
-0.9863 |
0.7098 |
0.0000 |
| C6 |
0.0000 |
-0.7098 |
-0.9863 |
|
-0.9863 |
-0.7098 |
0.0000 |
| H7 |
0.0000 |
2.1131 |
0.7709 |
|
0.7709 |
2.1131 |
0.0000 |
| H8 |
0.0000 |
-2.1131 |
0.7709 |
|
0.7709 |
-2.1131 |
0.0000 |
| H9 |
0.0000 |
1.3605 |
-1.8499 |
|
-1.8499 |
1.3605 |
0.0000 |
| H10 |
0.0000 |
-1.3605 |
-1.8499 |
|
-1.8499 |
-1.3605 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0062 |
1.3706 |
1.3706 |
2.2226 |
2.2226 |
2.1417 |
2.1417 |
3.2665 |
3.2665 |
| H2 |
1.0062 |
| 2.1140 |
2.1140 |
3.1923 |
3.1923 |
2.5103 |
2.5103 |
4.2023 |
4.2023 |
| C3 |
1.3706 |
2.1140 |
| 2.2484 |
1.3855 |
2.2609 |
1.0804 |
3.2664 |
2.1984 |
3.3092 |
| C4 |
1.3706 |
2.1140 |
2.2484 |
| 2.2609 |
1.3855 |
3.2664 |
1.0804 |
3.3092 |
2.1984 |
| C5 |
2.2226 |
3.1923 |
1.3855 |
2.2609 |
|
1.4197 |
2.2488 |
3.3252 |
1.0812 |
2.2432 |
| C6 |
2.2226 |
3.1923 |
2.2609 |
1.3855 |
1.4197 |
| 3.3252 |
2.2488 |
2.2432 |
1.0812 |
| H7 |
2.1417 |
2.5103 |
1.0804 |
3.2664 |
2.2488 |
3.3252 |
| 4.2261 |
2.7268 |
4.3513 |
| H8 |
2.1417 |
2.5103 |
3.2664 |
1.0804 |
3.3252 |
2.2488 |
4.2261 |
| 4.3513 |
2.7268 |
| H9 |
3.2665 |
4.2023 |
2.1984 |
3.3092 |
1.0812 |
2.2432 |
2.7268 |
4.3513 |
| 2.7209 |
| H10 |
3.2665 |
4.2023 |
3.3092 |
2.1984 |
2.2432 |
1.0812 |
4.3513 |
2.7268 |
2.7209 |
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Maximum atom distance is 4.3513Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
107.494 |
|
N1 |
C4 |
C6 |
107.494 |
|
C3 |
N1 |
C4 |
110.213 |
|
C3 |
C5 |
C6 |
107.400 |
|
C4 |
C6 |
C5 |
107.400 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
121.356 |
|
N1 |
C4 |
H8 |
121.356 |
|
H2 |
N1 |
C3 |
124.893 |
|
H2 |
N1 |
C4 |
124.893 |
|
C3 |
C5 |
H9 |
125.606 |
|
C4 |
C6 |
H10 |
125.606 |
|
C5 |
C3 |
H7 |
131.151 |
|
C5 |
C6 |
H10 |
126.995 |
|
C6 |
C4 |
H8 |
131.151 |
|
C6 |
C5 |
H9 |
126.995 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.