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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
B3LYP/CEP-121G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
1.1281 |
|
1.1281 |
0.0000 |
0.0000 |
| H2 |
0.0000 |
0.0000 |
2.1381 |
|
2.1381 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.1438 |
0.3214 |
|
0.3214 |
1.1438 |
0.0000 |
| C4 |
0.0000 |
-1.1438 |
0.3214 |
|
0.3214 |
-1.1438 |
0.0000 |
| C5 |
0.0000 |
0.7226 |
-1.0117 |
|
-1.0117 |
0.7226 |
0.0000 |
| C6 |
0.0000 |
-0.7226 |
-1.0117 |
|
-1.0117 |
-0.7226 |
0.0000 |
| H7 |
0.0000 |
2.1360 |
0.7517 |
|
0.7517 |
2.1360 |
0.0000 |
| H8 |
0.0000 |
-2.1360 |
0.7517 |
|
0.7517 |
-2.1360 |
0.0000 |
| H9 |
0.0000 |
1.3693 |
-1.8798 |
|
-1.8798 |
1.3693 |
0.0000 |
| H10 |
0.0000 |
-1.3693 |
-1.8798 |
|
-1.8798 |
-1.3693 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0100 |
1.3996 |
1.3996 |
2.2585 |
2.2585 |
2.1689 |
2.1689 |
3.3050 |
3.3050 |
| H2 |
1.0100 |
| 2.1468 |
2.1468 |
3.2316 |
3.2316 |
2.5465 |
2.5465 |
4.2449 |
4.2449 |
| C3 |
1.3996 |
2.1468 |
| 2.2875 |
1.3980 |
2.2936 |
1.0815 |
3.3078 |
2.2128 |
3.3408 |
| C4 |
1.3996 |
2.1468 |
2.2875 |
| 2.2936 |
1.3980 |
3.3078 |
1.0815 |
3.3408 |
2.2128 |
| C5 |
2.2585 |
3.2316 |
1.3980 |
2.2936 |
|
1.4453 |
2.2599 |
3.3587 |
1.0825 |
2.2650 |
| C6 |
2.2585 |
3.2316 |
2.2936 |
1.3980 |
1.4453 |
| 3.3587 |
2.2599 |
2.2650 |
1.0825 |
| H7 |
2.1689 |
2.5465 |
1.0815 |
3.3078 |
2.2599 |
3.3587 |
| 4.2720 |
2.7409 |
4.3832 |
| H8 |
2.1689 |
2.5465 |
3.3078 |
1.0815 |
3.3587 |
2.2599 |
4.2720 |
| 4.3832 |
2.7409 |
| H9 |
3.3050 |
4.2449 |
2.2128 |
3.3408 |
1.0825 |
2.2650 |
2.7409 |
4.3832 |
| 2.7387 |
| H10 |
3.3050 |
4.2449 |
3.3408 |
2.2128 |
2.2650 |
1.0825 |
4.3832 |
2.7409 |
2.7387 |
|
Maximum atom distance is 4.3832Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
107.664 |
|
N1 |
C4 |
C6 |
107.664 |
|
C3 |
N1 |
C4 |
109.609 |
|
C3 |
C5 |
C6 |
107.531 |
|
C4 |
C6 |
C5 |
107.531 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
121.361 |
|
N1 |
C4 |
H8 |
121.361 |
|
H2 |
N1 |
C3 |
125.195 |
|
H2 |
N1 |
C4 |
125.195 |
|
C3 |
C5 |
H9 |
125.786 |
|
C4 |
C6 |
H10 |
125.786 |
|
C5 |
C3 |
H7 |
130.975 |
|
C5 |
C6 |
H10 |
126.683 |
|
C6 |
C4 |
H8 |
130.975 |
|
C6 |
C5 |
H9 |
126.683 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.