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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/cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
1.2594 |
|
1.2594 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.0503 |
0.4160 |
|
0.4160 |
1.0503 |
0.0000 |
| C3 |
0.0000 |
-1.0503 |
0.4160 |
|
0.4160 |
-1.0503 |
0.0000 |
| C4 |
0.0000 |
0.6834 |
-0.9807 |
|
-0.9807 |
0.6834 |
0.0000 |
| C5 |
0.0000 |
-0.6834 |
-0.9807 |
|
-0.9807 |
-0.6834 |
0.0000 |
| H6 |
0.0000 |
2.0575 |
0.8181 |
|
0.8181 |
2.0575 |
0.0000 |
| H7 |
0.0000 |
-2.0575 |
0.8181 |
|
0.8181 |
-2.0575 |
0.0000 |
| H8 |
0.0000 |
1.3433 |
-1.8374 |
|
-1.8374 |
1.3433 |
0.0000 |
| H9 |
0.0000 |
-1.3433 |
-1.8374 |
|
-1.8374 |
-1.3433 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3470 |
1.3470 |
2.3421 |
2.3421 |
2.1043 |
2.1043 |
3.3756 |
3.3756 |
| C2 |
1.3470 |
| 2.1006 |
1.4441 |
2.2264 |
1.0846 |
3.1337 |
2.2724 |
3.2874 |
| C3 |
1.3470 |
2.1006 |
| 2.2264 |
1.4441 |
3.1337 |
1.0846 |
3.2874 |
2.2724 |
| C4 |
2.3421 |
1.4441 |
2.2264 |
|
1.3669 |
2.2636 |
3.2786 |
1.0813 |
2.2003 |
| C5 |
2.3421 |
2.2264 |
1.4441 |
1.3669 |
| 3.2786 |
2.2636 |
2.2003 |
1.0813 |
| H6 |
2.1043 |
1.0846 |
3.1337 |
2.2636 |
3.2786 |
| 4.1151 |
2.7500 |
4.3148 |
| H7 |
2.1043 |
3.1337 |
1.0846 |
3.2786 |
2.2636 |
4.1151 |
| 4.3148 |
2.7500 |
| H8 |
3.3756 |
2.2724 |
3.2874 |
1.0813 |
2.2003 |
2.7500 |
4.3148 |
| 2.6865 |
| H9 |
3.3756 |
3.2874 |
2.2724 |
2.2003 |
1.0813 |
4.3148 |
2.7500 |
2.6865 |
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Maximum atom distance is 4.3148Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C4 |
114.049 |
|
N1 |
C3 |
C5 |
114.049 |
|
C2 |
N1 |
C3 |
102.470 |
|
C2 |
C4 |
C5 |
104.716 |
|
C3 |
C5 |
C4 |
104.716 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H6 |
119.469 |
|
N1 |
C3 |
H7 |
119.469 |
|
C2 |
C4 |
H8 |
127.681 |
|
C3 |
C5 |
H9 |
127.681 |
|
C4 |
C2 |
H6 |
126.482 |
|
C4 |
C5 |
H9 |
127.603 |
|
C5 |
C3 |
H7 |
126.482 |
|
C5 |
C4 |
H8 |
127.603 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.