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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
MP3/6-31+G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
1.2441 |
|
1.2441 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.0596 |
0.4240 |
|
0.4240 |
1.0596 |
0.0000 |
| C3 |
0.0000 |
-1.0596 |
0.4240 |
|
0.4240 |
-1.0596 |
0.0000 |
| C4 |
0.0000 |
0.6834 |
-0.9824 |
|
-0.9824 |
0.6834 |
0.0000 |
| C5 |
0.0000 |
-0.6834 |
-0.9824 |
|
-0.9824 |
-0.6834 |
0.0000 |
| H6 |
0.0000 |
2.0642 |
0.8174 |
|
0.8174 |
2.0642 |
0.0000 |
| H7 |
0.0000 |
-2.0642 |
0.8174 |
|
0.8174 |
-2.0642 |
0.0000 |
| H8 |
0.0000 |
1.3571 |
-1.8220 |
|
-1.8220 |
1.3571 |
0.0000 |
| H9 |
0.0000 |
-1.3571 |
-1.8220 |
|
-1.8220 |
-1.3571 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3399 |
1.3399 |
2.3290 |
2.3290 |
2.1078 |
2.1078 |
3.3530 |
3.3530 |
| C2 |
1.3399 |
| 2.1192 |
1.4559 |
2.2396 |
1.0788 |
3.1484 |
2.2657 |
3.2992 |
| C3 |
1.3399 |
2.1192 |
| 2.2396 |
1.4559 |
3.1484 |
1.0788 |
3.2992 |
2.2657 |
| C4 |
2.3290 |
1.4559 |
2.2396 |
|
1.3668 |
2.2684 |
3.2845 |
1.0765 |
2.2064 |
| C5 |
2.3290 |
2.2396 |
1.4559 |
1.3668 |
| 3.2845 |
2.2684 |
2.2064 |
1.0765 |
| H6 |
2.1078 |
1.0788 |
3.1484 |
2.2684 |
3.2845 |
| 4.1283 |
2.7325 |
4.3210 |
| H7 |
2.1078 |
3.1484 |
1.0788 |
3.2845 |
2.2684 |
4.1283 |
| 4.3210 |
2.7325 |
| H8 |
3.3530 |
2.2657 |
3.2992 |
1.0765 |
2.2064 |
2.7325 |
4.3210 |
| 2.7141 |
| H9 |
3.3530 |
3.2992 |
2.2657 |
2.2064 |
1.0765 |
4.3210 |
2.7325 |
2.7141 |
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Maximum atom distance is 4.3210Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C4 |
112.763 |
|
N1 |
C3 |
C5 |
112.763 |
|
C2 |
N1 |
C3 |
104.523 |
|
C2 |
C4 |
C5 |
104.976 |
|
C3 |
C5 |
C4 |
104.976 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H6 |
120.878 |
|
N1 |
C3 |
H7 |
120.878 |
|
C2 |
C4 |
H8 |
126.282 |
|
C3 |
C5 |
H9 |
126.282 |
|
C4 |
C2 |
H6 |
126.360 |
|
C4 |
C5 |
H9 |
128.742 |
|
C5 |
C3 |
H7 |
126.360 |
|
C5 |
C4 |
H8 |
128.742 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.