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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
PBEPBE/cc-pVTZ
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0000 |
0.0000 |
1.1223 |
|
1.1223 |
0.0000 |
0.0000 |
H2 |
0.0000 |
0.0000 |
2.1335 |
|
2.1335 |
0.0000 |
0.0000 |
C3 |
0.0000 |
1.1266 |
0.3335 |
|
0.3335 |
1.1266 |
0.0000 |
C4 |
0.0000 |
-1.1266 |
0.3335 |
|
0.3335 |
-1.1266 |
0.0000 |
C5 |
0.0000 |
0.7116 |
-0.9854 |
|
-0.9854 |
0.7116 |
0.0000 |
C6 |
0.0000 |
-0.7116 |
-0.9854 |
|
-0.9854 |
-0.7116 |
0.0000 |
H7 |
0.0000 |
2.1187 |
0.7708 |
|
0.7708 |
2.1187 |
0.0000 |
H8 |
0.0000 |
-2.1187 |
0.7708 |
|
0.7708 |
-2.1187 |
0.0000 |
H9 |
0.0000 |
1.3621 |
-1.8540 |
|
-1.8540 |
1.3621 |
0.0000 |
H10 |
0.0000 |
-1.3621 |
-1.8540 |
|
-1.8540 |
-1.3621 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
N1 |
|
1.0113 |
1.3753 |
1.3753 |
2.2246 |
2.2246 |
2.1477 |
2.1477 |
3.2731 |
3.2731 |
H2 |
1.0113 |
| 2.1236 |
2.1236 |
3.1991 |
3.1991 |
2.5191 |
2.5191 |
4.2137 |
4.2137 |
C3 |
1.3753 |
2.1236 |
| 2.2533 |
1.3826 |
2.2624 |
1.0842 |
3.2747 |
2.2001 |
3.3134 |
C4 |
1.3753 |
2.1236 |
2.2533 |
| 2.2624 |
1.3826 |
3.2747 |
1.0842 |
3.3134 |
2.2001 |
C5 |
2.2246 |
3.1991 |
1.3826 |
2.2624 |
|
1.4233 |
2.2503 |
3.3309 |
1.0851 |
2.2483 |
C6 |
2.2246 |
3.1991 |
2.2624 |
1.3826 |
1.4233 |
| 3.3309 |
2.2503 |
2.2483 |
1.0851 |
H7 |
2.1477 |
2.5191 |
1.0842 |
3.2747 |
2.2503 |
3.3309 |
| 4.2374 |
2.7316 |
4.3595 |
H8 |
2.1477 |
2.5191 |
3.2747 |
1.0842 |
3.3309 |
2.2503 |
4.2374 |
| 4.3595 |
2.7316 |
H9 |
3.2731 |
4.2137 |
2.2001 |
3.3134 |
1.0851 |
2.2483 |
2.7316 |
4.3595 |
| 2.7242 |
H10 |
3.2731 |
4.2137 |
3.3134 |
2.2001 |
2.2483 |
1.0851 |
4.3595 |
2.7316 |
2.7242 |
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Maximum atom distance is 4.3595Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C3 |
C5 |
107.530 |
|
N1 |
C4 |
C6 |
107.530 |
C3 |
N1 |
C4 |
110.005 |
|
C3 |
C5 |
C6 |
107.467 |
C4 |
C6 |
C5 |
107.467 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C3 |
H7 |
121.213 |
|
N1 |
C4 |
H8 |
121.213 |
H2 |
N1 |
C3 |
124.998 |
|
H2 |
N1 |
C4 |
124.998 |
C3 |
C5 |
H9 |
125.704 |
|
C4 |
C6 |
H10 |
125.704 |
C5 |
C3 |
H7 |
131.256 |
|
C5 |
C6 |
H10 |
126.829 |
C6 |
C4 |
H8 |
131.256 |
|
C6 |
C5 |
H9 |
126.829 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.