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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
HF/6-31+G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
1.2353 |
|
1.2353 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.0614 |
0.4273 |
|
0.4273 |
1.0614 |
0.0000 |
| C3 |
0.0000 |
-1.0614 |
0.4273 |
|
0.4273 |
-1.0614 |
0.0000 |
| C4 |
0.0000 |
0.6709 |
-0.9808 |
|
-0.9808 |
0.6709 |
0.0000 |
| C5 |
0.0000 |
-0.6709 |
-0.9808 |
|
-0.9808 |
-0.6709 |
0.0000 |
| H6 |
0.0000 |
2.0611 |
0.8173 |
|
0.8173 |
2.0611 |
0.0000 |
| H7 |
0.0000 |
-2.0611 |
0.8173 |
|
0.8173 |
-2.0611 |
0.0000 |
| H8 |
0.0000 |
1.3381 |
-1.8196 |
|
-1.8196 |
1.3381 |
0.0000 |
| H9 |
0.0000 |
-1.3381 |
-1.8196 |
|
-1.8196 |
-1.3381 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3339 |
1.3339 |
2.3154 |
2.3154 |
2.1030 |
2.1030 |
3.3351 |
3.3351 |
| C2 |
1.3339 |
| 2.1228 |
1.4612 |
2.2324 |
1.0731 |
3.1468 |
2.2639 |
3.2873 |
| C3 |
1.3339 |
2.1228 |
| 2.2324 |
1.4612 |
3.1468 |
1.0731 |
3.2873 |
2.2639 |
| C4 |
2.3154 |
1.4612 |
2.2324 |
|
1.3419 |
2.2728 |
3.2707 |
1.0718 |
2.1771 |
| C5 |
2.3154 |
2.2324 |
1.4612 |
1.3419 |
| 3.2707 |
2.2728 |
2.1771 |
1.0718 |
| H6 |
2.1030 |
1.0731 |
3.1468 |
2.2728 |
3.2707 |
| 4.1222 |
2.7342 |
4.3021 |
| H7 |
2.1030 |
3.1468 |
1.0731 |
3.2707 |
2.2728 |
4.1222 |
| 4.3021 |
2.7342 |
| H8 |
3.3351 |
2.2639 |
3.2873 |
1.0718 |
2.1771 |
2.7342 |
4.3021 |
| 2.6763 |
| H9 |
3.3351 |
3.2873 |
2.2639 |
2.1771 |
1.0718 |
4.3021 |
2.7342 |
2.6763 |
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Maximum atom distance is 4.3021Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C4 |
111.780 |
|
N1 |
C3 |
C5 |
111.780 |
|
C2 |
N1 |
C3 |
105.442 |
|
C2 |
C4 |
C5 |
105.499 |
|
C3 |
C5 |
C4 |
105.499 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H6 |
121.408 |
|
N1 |
C3 |
H7 |
121.408 |
|
C2 |
C4 |
H8 |
126.001 |
|
C3 |
C5 |
H9 |
126.001 |
|
C4 |
C2 |
H6 |
126.812 |
|
C4 |
C5 |
H9 |
128.500 |
|
C5 |
C3 |
H7 |
126.812 |
|
C5 |
C4 |
H8 |
128.500 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.