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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
CID/6-31G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
1.1296 |
|
1.1296 |
0.0000 |
0.0000 |
| H2 |
0.0000 |
0.0000 |
2.1312 |
|
2.1312 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.1339 |
0.3310 |
|
0.3310 |
1.1339 |
0.0000 |
| C4 |
0.0000 |
-1.1339 |
0.3310 |
|
0.3310 |
-1.1339 |
0.0000 |
| C5 |
0.0000 |
0.7191 |
-0.9851 |
|
-0.9851 |
0.7191 |
0.0000 |
| C6 |
0.0000 |
-0.7191 |
-0.9851 |
|
-0.9851 |
-0.7191 |
0.0000 |
| H7 |
0.0000 |
2.1240 |
0.7583 |
|
0.7583 |
2.1240 |
0.0000 |
| H8 |
0.0000 |
-2.1240 |
0.7583 |
|
0.7583 |
-2.1240 |
0.0000 |
| H9 |
0.0000 |
1.3616 |
-1.8526 |
|
-1.8526 |
1.3616 |
0.0000 |
| H10 |
0.0000 |
-1.3616 |
-1.8526 |
|
-1.8526 |
-1.3616 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0016 |
1.3869 |
1.3869 |
2.2337 |
2.2337 |
2.1562 |
2.1562 |
3.2783 |
3.2783 |
| H2 |
1.0016 |
| 2.1276 |
2.1276 |
3.1982 |
3.1982 |
2.5291 |
2.5291 |
4.2101 |
4.2101 |
| C3 |
1.3869 |
2.1276 |
| 2.2677 |
1.3799 |
2.2728 |
1.0784 |
3.2858 |
2.1954 |
3.3159 |
| C4 |
1.3869 |
2.1276 |
2.2677 |
| 2.2728 |
1.3799 |
3.2858 |
1.0784 |
3.3159 |
2.1954 |
| C5 |
2.2337 |
3.1982 |
1.3799 |
2.2728 |
|
1.4382 |
2.2390 |
3.3351 |
1.0795 |
2.2543 |
| C6 |
2.2337 |
3.1982 |
2.2728 |
1.3799 |
1.4382 |
| 3.3351 |
2.2390 |
2.2543 |
1.0795 |
| H7 |
2.1562 |
2.5291 |
1.0784 |
3.2858 |
2.2390 |
3.3351 |
| 4.2480 |
2.7199 |
4.3550 |
| H8 |
2.1562 |
2.5291 |
3.2858 |
1.0784 |
3.3351 |
2.2390 |
4.2480 |
| 4.3550 |
2.7199 |
| H9 |
3.2783 |
4.2101 |
2.1954 |
3.3159 |
1.0795 |
2.2543 |
2.7199 |
4.3550 |
| 2.7232 |
| H10 |
3.2783 |
4.2101 |
3.3159 |
2.1954 |
2.2543 |
1.0795 |
4.3550 |
2.7199 |
2.7232 |
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Maximum atom distance is 4.3550Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
107.667 |
|
N1 |
C4 |
C6 |
107.667 |
|
C3 |
N1 |
C4 |
109.682 |
|
C3 |
C5 |
C6 |
107.493 |
|
C4 |
C6 |
C5 |
107.493 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
121.496 |
|
N1 |
C4 |
H8 |
121.496 |
|
H2 |
N1 |
C3 |
125.159 |
|
H2 |
N1 |
C4 |
125.159 |
|
C3 |
C5 |
H9 |
125.980 |
|
C4 |
C6 |
H10 |
125.980 |
|
C5 |
C3 |
H7 |
130.837 |
|
C5 |
C6 |
H10 |
126.528 |
|
C6 |
C4 |
H8 |
130.837 |
|
C6 |
C5 |
H9 |
126.528 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.