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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
BLYP/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
1.2608 |
|
1.2608 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.0704 |
0.4261 |
|
0.4261 |
1.0704 |
0.0000 |
| C3 |
0.0000 |
-1.0704 |
0.4261 |
|
0.4261 |
-1.0704 |
0.0000 |
| C4 |
0.0000 |
0.6858 |
-0.9916 |
|
-0.9916 |
0.6858 |
0.0000 |
| C5 |
0.0000 |
-0.6858 |
-0.9916 |
|
-0.9916 |
-0.6858 |
0.0000 |
| H6 |
0.0000 |
2.0876 |
0.8216 |
|
0.8216 |
2.0876 |
0.0000 |
| H7 |
0.0000 |
-2.0876 |
0.8216 |
|
0.8216 |
-2.0876 |
0.0000 |
| H8 |
0.0000 |
1.3634 |
-1.8411 |
|
-1.8411 |
1.3634 |
0.0000 |
| H9 |
0.0000 |
-1.3634 |
-1.8411 |
|
-1.8411 |
-1.3634 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3574 |
1.3574 |
2.3545 |
2.3545 |
2.1333 |
2.1333 |
3.3883 |
3.3883 |
| C2 |
1.3574 |
| 2.1409 |
1.4690 |
2.2570 |
1.0913 |
3.1827 |
2.2860 |
3.3262 |
| C3 |
1.3574 |
2.1409 |
| 2.2570 |
1.4690 |
3.1827 |
1.0913 |
3.3262 |
2.2860 |
| C4 |
2.3545 |
1.4690 |
2.2570 |
|
1.3715 |
2.2919 |
3.3135 |
1.0867 |
2.2183 |
| C5 |
2.3545 |
2.2570 |
1.4690 |
1.3715 |
| 3.3135 |
2.2919 |
2.2183 |
1.0867 |
| H6 |
2.1333 |
1.0913 |
3.1827 |
2.2919 |
3.3135 |
| 4.1752 |
2.7594 |
4.3588 |
| H7 |
2.1333 |
3.1827 |
1.0913 |
3.3135 |
2.2919 |
4.1752 |
| 4.3588 |
2.7594 |
| H8 |
3.3883 |
2.2860 |
3.3262 |
1.0867 |
2.2183 |
2.7594 |
4.3588 |
| 2.7268 |
| H9 |
3.3883 |
3.3262 |
2.2860 |
2.2183 |
1.0867 |
4.3588 |
2.7594 |
2.7268 |
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Maximum atom distance is 4.3588Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C4 |
112.767 |
|
N1 |
C3 |
C5 |
112.767 |
|
C2 |
N1 |
C3 |
104.104 |
|
C2 |
C4 |
C5 |
105.181 |
|
C3 |
C5 |
C4 |
105.181 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H6 |
120.803 |
|
N1 |
C3 |
H7 |
120.803 |
|
C2 |
C4 |
H8 |
126.239 |
|
C3 |
C5 |
H9 |
126.239 |
|
C4 |
C2 |
H6 |
126.430 |
|
C4 |
C5 |
H9 |
128.580 |
|
C5 |
C3 |
H7 |
126.430 |
|
C5 |
C4 |
H8 |
128.580 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.