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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
TPSSh/cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
1.2480 |
|
1.2480 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.0618 |
0.4230 |
|
0.4230 |
1.0618 |
0.0000 |
| C3 |
0.0000 |
-1.0618 |
0.4230 |
|
0.4230 |
-1.0618 |
0.0000 |
| C4 |
0.0000 |
0.6794 |
-0.9826 |
|
-0.9826 |
0.6794 |
0.0000 |
| C5 |
0.0000 |
-0.6794 |
-0.9826 |
|
-0.9826 |
-0.6794 |
0.0000 |
| H6 |
0.0000 |
2.0707 |
0.8173 |
|
0.8173 |
2.0707 |
0.0000 |
| H7 |
0.0000 |
-2.0707 |
0.8173 |
|
0.8173 |
-2.0707 |
0.0000 |
| H8 |
0.0000 |
1.3508 |
-1.8278 |
|
-1.8278 |
1.3508 |
0.0000 |
| H9 |
0.0000 |
-1.3508 |
-1.8278 |
|
-1.8278 |
-1.3508 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3446 |
1.3446 |
2.3318 |
2.3318 |
2.1150 |
2.1150 |
3.3593 |
3.3593 |
| C2 |
1.3446 |
| 2.1236 |
1.4567 |
2.2377 |
1.0832 |
3.1572 |
2.2692 |
3.2995 |
| C3 |
1.3446 |
2.1236 |
| 2.2377 |
1.4567 |
3.1572 |
1.0832 |
3.2995 |
2.2692 |
| C4 |
2.3318 |
1.4567 |
2.2377 |
|
1.3588 |
2.2749 |
3.2867 |
1.0794 |
2.1991 |
| C5 |
2.3318 |
2.2377 |
1.4567 |
1.3588 |
| 3.2867 |
2.2749 |
2.1991 |
1.0794 |
| H6 |
2.1150 |
1.0832 |
3.1572 |
2.2749 |
3.2867 |
| 4.1413 |
2.7412 |
4.3246 |
| H7 |
2.1150 |
3.1572 |
1.0832 |
3.2867 |
2.2749 |
4.1413 |
| 4.3246 |
2.7412 |
| H8 |
3.3593 |
2.2692 |
3.2995 |
1.0794 |
2.1991 |
2.7412 |
4.3246 |
| 2.7016 |
| H9 |
3.3593 |
3.2995 |
2.2692 |
2.1991 |
1.0794 |
4.3246 |
2.7412 |
2.7016 |
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Maximum atom distance is 4.3246Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C4 |
112.628 |
|
N1 |
C3 |
C5 |
112.628 |
|
C2 |
N1 |
C3 |
104.306 |
|
C2 |
C4 |
C5 |
105.219 |
|
C3 |
C5 |
C4 |
105.219 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H6 |
120.808 |
|
N1 |
C3 |
H7 |
120.808 |
|
C2 |
C4 |
H8 |
126.317 |
|
C3 |
C5 |
H9 |
126.317 |
|
C4 |
C2 |
H6 |
126.564 |
|
C4 |
C5 |
H9 |
128.464 |
|
C5 |
C3 |
H7 |
126.564 |
|
C5 |
C4 |
H8 |
128.464 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.