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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
B3LYP/CEP-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 |
1.2645 |
|
1.2645 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.0742 |
0.4324 |
|
0.4324 |
1.0742 |
0.0000 |
| C3 |
0.0000 |
-1.0742 |
0.4324 |
|
0.4324 |
-1.0742 |
0.0000 |
| C4 |
0.0000 |
0.6929 |
-1.0005 |
|
-1.0005 |
0.6929 |
0.0000 |
| C5 |
0.0000 |
-0.6929 |
-1.0005 |
|
-1.0005 |
-0.6929 |
0.0000 |
| H6 |
0.0000 |
2.0922 |
0.8351 |
|
0.8351 |
2.0922 |
0.0000 |
| H7 |
0.0000 |
-2.0922 |
0.8351 |
|
0.8351 |
-2.0922 |
0.0000 |
| H8 |
0.0000 |
1.3736 |
-1.8520 |
|
-1.8520 |
1.3736 |
0.0000 |
| H9 |
0.0000 |
-1.3736 |
-1.8520 |
|
-1.8520 |
-1.3736 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3588 |
1.3588 |
2.3686 |
2.3686 |
2.1358 |
2.1358 |
3.4057 |
3.4057 |
| C2 |
1.3588 |
| 2.1484 |
1.4827 |
2.2751 |
1.0948 |
3.1919 |
2.3039 |
3.3481 |
| C3 |
1.3588 |
2.1484 |
| 2.2751 |
1.4827 |
3.1919 |
1.0948 |
3.3481 |
2.3039 |
| C4 |
2.3686 |
1.4827 |
2.2751 |
|
1.3859 |
2.3081 |
3.3356 |
1.0901 |
2.2351 |
| C5 |
2.3686 |
2.2751 |
1.4827 |
1.3859 |
| 3.3356 |
2.3081 |
2.2351 |
1.0901 |
| H6 |
2.1358 |
1.0948 |
3.1919 |
2.3081 |
3.3356 |
| 4.1844 |
2.7815 |
4.3854 |
| H7 |
2.1358 |
3.1919 |
1.0948 |
3.3356 |
2.3081 |
4.1844 |
| 4.3854 |
2.7815 |
| H8 |
3.4057 |
2.3039 |
3.3481 |
1.0901 |
2.2351 |
2.7815 |
4.3854 |
| 2.7472 |
| H9 |
3.4057 |
3.3481 |
2.3039 |
2.2351 |
1.0901 |
4.3854 |
2.7815 |
2.7472 |
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Maximum atom distance is 4.3854Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C4 |
112.861 |
|
N1 |
C3 |
C5 |
112.861 |
|
C2 |
N1 |
C3 |
104.475 |
|
C2 |
C4 |
C5 |
104.901 |
|
C3 |
C5 |
C4 |
104.901 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H6 |
120.651 |
|
N1 |
C3 |
H7 |
120.651 |
|
C2 |
C4 |
H8 |
126.461 |
|
C3 |
C5 |
H9 |
126.461 |
|
C4 |
C2 |
H6 |
126.488 |
|
C4 |
C5 |
H9 |
128.637 |
|
C5 |
C3 |
H7 |
126.488 |
|
C5 |
C4 |
H8 |
128.637 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.