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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
wB97X-D/TZVP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
1.2548 |
|
1.2548 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.0468 |
0.4145 |
|
0.4145 |
1.0468 |
0.0000 |
| C3 |
0.0000 |
-1.0468 |
0.4145 |
|
0.4145 |
-1.0468 |
0.0000 |
| C4 |
0.0000 |
0.6807 |
-0.9771 |
|
-0.9771 |
0.6807 |
0.0000 |
| C5 |
0.0000 |
-0.6807 |
-0.9771 |
|
-0.9771 |
-0.6807 |
0.0000 |
| H6 |
0.0000 |
2.0519 |
0.8160 |
|
0.8160 |
2.0519 |
0.0000 |
| H7 |
0.0000 |
-2.0519 |
0.8160 |
|
0.8160 |
-2.0519 |
0.0000 |
| H8 |
0.0000 |
1.3382 |
-1.8322 |
|
-1.8322 |
1.3382 |
0.0000 |
| H9 |
0.0000 |
-1.3382 |
-1.8322 |
|
-1.8322 |
-1.3382 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3424 |
1.3424 |
2.3334 |
2.3334 |
2.0983 |
2.0983 |
3.3646 |
3.3646 |
| C2 |
1.3424 |
| 2.0936 |
1.4389 |
2.2183 |
1.0824 |
3.1246 |
2.2655 |
3.2766 |
| C3 |
1.3424 |
2.0936 |
| 2.2183 |
1.4389 |
3.1246 |
1.0824 |
3.2766 |
2.2655 |
| C4 |
2.3334 |
1.4389 |
2.2183 |
|
1.3615 |
2.2573 |
3.2684 |
1.0787 |
2.1926 |
| C5 |
2.3334 |
2.2183 |
1.4389 |
1.3615 |
| 3.2684 |
2.2573 |
2.1926 |
1.0787 |
| H6 |
2.0983 |
1.0824 |
3.1246 |
2.2573 |
3.2684 |
| 4.1038 |
2.7427 |
4.3019 |
| H7 |
2.0983 |
3.1246 |
1.0824 |
3.2684 |
2.2573 |
4.1038 |
| 4.3019 |
2.7427 |
| H8 |
3.3646 |
2.2655 |
3.2766 |
1.0787 |
2.1926 |
2.7427 |
4.3019 |
| 2.6764 |
| H9 |
3.3646 |
3.2766 |
2.2655 |
2.1926 |
1.0787 |
4.3019 |
2.7427 |
2.6764 |
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Maximum atom distance is 4.3019Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C4 |
114.019 |
|
N1 |
C3 |
C5 |
114.019 |
|
C2 |
N1 |
C3 |
102.486 |
|
C2 |
C4 |
C5 |
104.738 |
|
C3 |
C5 |
C4 |
104.738 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H6 |
119.466 |
|
N1 |
C3 |
H7 |
119.466 |
|
C2 |
C4 |
H8 |
127.706 |
|
C3 |
C5 |
H9 |
127.706 |
|
C4 |
C2 |
H6 |
126.515 |
|
C4 |
C5 |
H9 |
127.555 |
|
C5 |
C3 |
H7 |
126.515 |
|
C5 |
C4 |
H8 |
127.555 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.