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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
B2PLYP=FULL/6-311G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
1.2479 |
|
1.2479 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.0620 |
0.4242 |
|
0.4242 |
1.0620 |
0.0000 |
| C3 |
0.0000 |
-1.0620 |
0.4242 |
|
0.4242 |
-1.0620 |
0.0000 |
| C4 |
0.0000 |
0.6814 |
-0.9838 |
|
-0.9838 |
0.6814 |
0.0000 |
| C5 |
0.0000 |
-0.6814 |
-0.9838 |
|
-0.9838 |
-0.6814 |
0.0000 |
| H6 |
0.0000 |
2.0701 |
0.8187 |
|
0.8187 |
2.0701 |
0.0000 |
| H7 |
0.0000 |
-2.0701 |
0.8187 |
|
0.8187 |
-2.0701 |
0.0000 |
| H8 |
0.0000 |
1.3528 |
-1.8286 |
|
-1.8286 |
1.3528 |
0.0000 |
| H9 |
0.0000 |
-1.3528 |
-1.8286 |
|
-1.8286 |
-1.3528 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3440 |
1.3440 |
2.3334 |
2.3334 |
2.1141 |
2.1141 |
3.3608 |
3.3608 |
| C2 |
1.3440 |
| 2.1240 |
1.4585 |
2.2409 |
1.0826 |
3.1568 |
2.2714 |
3.3024 |
| C3 |
1.3440 |
2.1240 |
| 2.2409 |
1.4585 |
3.1568 |
1.0826 |
3.3024 |
2.2714 |
| C4 |
2.3334 |
1.4585 |
2.2409 |
|
1.3628 |
2.2754 |
3.2894 |
1.0790 |
2.2026 |
| C5 |
2.3334 |
2.2409 |
1.4585 |
1.3628 |
| 3.2894 |
2.2754 |
2.2026 |
1.0790 |
| H6 |
2.1141 |
1.0826 |
3.1568 |
2.2754 |
3.2894 |
| 4.1402 |
2.7428 |
4.3271 |
| H7 |
2.1141 |
3.1568 |
1.0826 |
3.2894 |
2.2754 |
4.1402 |
| 4.3271 |
2.7428 |
| H8 |
3.3608 |
2.2714 |
3.3024 |
1.0790 |
2.2026 |
2.7428 |
4.3271 |
| 2.7055 |
| H9 |
3.3608 |
3.3024 |
2.2714 |
2.2026 |
1.0790 |
4.3271 |
2.7428 |
2.7055 |
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Maximum atom distance is 4.3271Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C4 |
112.675 |
|
N1 |
C3 |
C5 |
112.675 |
|
C2 |
N1 |
C3 |
104.399 |
|
C2 |
C4 |
C5 |
105.125 |
|
C3 |
C5 |
C4 |
105.125 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H6 |
120.824 |
|
N1 |
C3 |
H7 |
120.824 |
|
C2 |
C4 |
H8 |
126.400 |
|
C3 |
C5 |
H9 |
126.400 |
|
C4 |
C2 |
H6 |
126.501 |
|
C4 |
C5 |
H9 |
128.474 |
|
C5 |
C3 |
H7 |
126.501 |
|
C5 |
C4 |
H8 |
128.474 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.