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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
PBEPBE/Def2TZVPP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
1.2630 |
|
1.2630 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.0556 |
0.4158 |
|
0.4158 |
1.0556 |
0.0000 |
| C3 |
0.0000 |
-1.0556 |
0.4158 |
|
0.4158 |
-1.0556 |
0.0000 |
| C4 |
0.0000 |
0.6885 |
-0.9817 |
|
-0.9817 |
0.6885 |
0.0000 |
| C5 |
0.0000 |
-0.6885 |
-0.9817 |
|
-0.9817 |
-0.6885 |
0.0000 |
| H6 |
0.0000 |
2.0688 |
0.8192 |
|
0.8192 |
2.0688 |
0.0000 |
| H7 |
0.0000 |
-2.0688 |
0.8192 |
|
0.8192 |
-2.0688 |
0.0000 |
| H8 |
0.0000 |
1.3489 |
-1.8444 |
|
-1.8444 |
1.3489 |
0.0000 |
| H9 |
0.0000 |
-1.3489 |
-1.8444 |
|
-1.8444 |
-1.3489 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3535 |
1.3535 |
2.3479 |
2.3479 |
2.1159 |
2.1159 |
3.3876 |
3.3876 |
| C2 |
1.3535 |
| 2.1112 |
1.4449 |
2.2349 |
1.0905 |
3.1503 |
2.2792 |
3.3001 |
| C3 |
1.3535 |
2.1112 |
| 2.2349 |
1.4449 |
3.1503 |
1.0905 |
3.3001 |
2.2792 |
| C4 |
2.3479 |
1.4449 |
2.2349 |
|
1.3769 |
2.2690 |
3.2933 |
1.0865 |
2.2125 |
| C5 |
2.3479 |
2.2349 |
1.4449 |
1.3769 |
| 3.2933 |
2.2690 |
2.2125 |
1.0865 |
| H6 |
2.1159 |
1.0905 |
3.1503 |
2.2690 |
3.2933 |
| 4.1376 |
2.7592 |
4.3331 |
| H7 |
2.1159 |
3.1503 |
1.0905 |
3.2933 |
2.2690 |
4.1376 |
| 4.3331 |
2.7592 |
| H8 |
3.3876 |
2.2792 |
3.3001 |
1.0865 |
2.2125 |
2.7592 |
4.3331 |
| 2.6978 |
| H9 |
3.3876 |
3.3001 |
2.2792 |
2.2125 |
1.0865 |
4.3331 |
2.7592 |
2.6978 |
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Maximum atom distance is 4.3331Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C4 |
114.028 |
|
N1 |
C3 |
C5 |
114.028 |
|
C2 |
N1 |
C3 |
102.504 |
|
C2 |
C4 |
C5 |
104.720 |
|
C3 |
C5 |
C4 |
104.720 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H6 |
119.544 |
|
N1 |
C3 |
H7 |
119.544 |
|
C2 |
C4 |
H8 |
127.846 |
|
C3 |
C5 |
H9 |
127.846 |
|
C4 |
C2 |
H6 |
126.428 |
|
C4 |
C5 |
H9 |
127.434 |
|
C5 |
C3 |
H7 |
126.428 |
|
C5 |
C4 |
H8 |
127.434 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.