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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 C4H4N (pyrrolide radical)
2A2 C2V
1910171554
InChI=1S/C4H4N/c1-2-4-5-3-1/h1-4H INChIKey=RRIPJBIUAZFPTE-UHFFFAOYSA-N
PBEPBEultrafine/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 |
1.2612 |
|
1.2612 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.0659 |
0.4244 |
|
0.4244 |
1.0659 |
0.0000 |
| C3 |
0.0000 |
-1.0659 |
0.4244 |
|
0.4244 |
-1.0659 |
0.0000 |
| C4 |
0.0000 |
0.6859 |
-0.9900 |
|
-0.9900 |
0.6859 |
0.0000 |
| C5 |
0.0000 |
-0.6859 |
-0.9900 |
|
-0.9900 |
-0.6859 |
0.0000 |
| H6 |
0.0000 |
2.0861 |
0.8222 |
|
0.8222 |
2.0861 |
0.0000 |
| H7 |
0.0000 |
-2.0861 |
0.8222 |
|
0.8222 |
-2.0861 |
0.0000 |
| H8 |
0.0000 |
1.3653 |
-1.8430 |
|
-1.8430 |
1.3653 |
0.0000 |
| H9 |
0.0000 |
-1.3653 |
-1.8430 |
|
-1.8430 |
-1.3653 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3551 |
1.3551 |
2.3534 |
2.3534 |
2.1317 |
2.1317 |
3.3912 |
3.3912 |
| C2 |
1.3551 |
| 2.1318 |
1.4645 |
2.2515 |
1.0950 |
3.1769 |
2.2871 |
3.3244 |
| C3 |
1.3551 |
2.1318 |
| 2.2515 |
1.4645 |
3.1769 |
1.0950 |
3.3244 |
2.2871 |
| C4 |
2.3534 |
1.4645 |
2.2515 |
|
1.3718 |
2.2901 |
3.3118 |
1.0905 |
2.2215 |
| C5 |
2.3534 |
2.2515 |
1.4645 |
1.3718 |
| 3.3118 |
2.2901 |
2.2215 |
1.0905 |
| H6 |
2.1317 |
1.0950 |
3.1769 |
2.2901 |
3.3118 |
| 4.1721 |
2.7610 |
4.3606 |
| H7 |
2.1317 |
3.1769 |
1.0950 |
3.3118 |
2.2901 |
4.1721 |
| 4.3606 |
2.7610 |
| H8 |
3.3912 |
2.2871 |
3.3244 |
1.0905 |
2.2215 |
2.7610 |
4.3606 |
| 2.7305 |
| H9 |
3.3912 |
3.3244 |
2.2871 |
2.2215 |
1.0905 |
4.3606 |
2.7610 |
2.7305 |
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Maximum atom distance is 4.3606Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C4 |
113.098 |
|
N1 |
C3 |
C5 |
113.098 |
|
C2 |
N1 |
C3 |
103.730 |
|
C2 |
C4 |
C5 |
105.037 |
|
C3 |
C5 |
C4 |
105.037 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H6 |
120.562 |
|
N1 |
C3 |
H7 |
120.562 |
|
C2 |
C4 |
H8 |
126.431 |
|
C3 |
C5 |
H9 |
126.431 |
|
C4 |
C2 |
H6 |
126.340 |
|
C4 |
C5 |
H9 |
128.532 |
|
C5 |
C3 |
H7 |
126.340 |
|
C5 |
C4 |
H8 |
128.532 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.