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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
LSDA/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 |
1.2482 |
|
1.2482 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.0583 |
0.4225 |
|
0.4225 |
1.0583 |
0.0000 |
| C3 |
0.0000 |
-1.0583 |
0.4225 |
|
0.4225 |
-1.0583 |
0.0000 |
| C4 |
0.0000 |
0.6830 |
-0.9811 |
|
-0.9811 |
0.6830 |
0.0000 |
| C5 |
0.0000 |
-0.6830 |
-0.9811 |
|
-0.9811 |
-0.6830 |
0.0000 |
| H6 |
0.0000 |
2.0852 |
0.8246 |
|
0.8246 |
2.0852 |
0.0000 |
| H7 |
0.0000 |
-2.0852 |
0.8246 |
|
0.8246 |
-2.0852 |
0.0000 |
| H8 |
0.0000 |
1.3641 |
-1.8415 |
|
-1.8415 |
1.3641 |
0.0000 |
| H9 |
0.0000 |
-1.3641 |
-1.8415 |
|
-1.8415 |
-1.3641 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3423 |
1.3423 |
2.3316 |
2.3316 |
2.1278 |
2.1278 |
3.3774 |
3.3774 |
| C2 |
1.3423 |
| 2.1167 |
1.4530 |
2.2366 |
1.1028 |
3.1691 |
2.2845 |
3.3157 |
| C3 |
1.3423 |
2.1167 |
| 2.2366 |
1.4530 |
3.1691 |
1.1028 |
3.3157 |
2.2845 |
| C4 |
2.3316 |
1.4530 |
2.2366 |
|
1.3659 |
2.2862 |
3.3050 |
1.0973 |
2.2205 |
| C5 |
2.3316 |
2.2366 |
1.4530 |
1.3659 |
| 3.3050 |
2.2862 |
2.2205 |
1.0973 |
| H6 |
2.1278 |
1.1028 |
3.1691 |
2.2862 |
3.3050 |
| 4.1704 |
2.7618 |
4.3595 |
| H7 |
2.1278 |
3.1691 |
1.1028 |
3.3050 |
2.2862 |
4.1704 |
| 4.3595 |
2.7618 |
| H8 |
3.3774 |
2.2845 |
3.3157 |
1.0973 |
2.2205 |
2.7618 |
4.3595 |
| 2.7282 |
| H9 |
3.3774 |
3.3157 |
2.2845 |
2.2205 |
1.0973 |
4.3595 |
2.7618 |
2.7282 |
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Maximum atom distance is 4.3595Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C4 |
112.988 |
|
N1 |
C3 |
C5 |
112.988 |
|
C2 |
N1 |
C3 |
104.080 |
|
C2 |
C4 |
C5 |
104.972 |
|
C3 |
C5 |
C4 |
104.972 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H6 |
120.658 |
|
N1 |
C3 |
H7 |
120.658 |
|
C2 |
C4 |
H8 |
126.657 |
|
C3 |
C5 |
H9 |
126.657 |
|
C4 |
C2 |
H6 |
126.354 |
|
C4 |
C5 |
H9 |
128.371 |
|
C5 |
C3 |
H7 |
126.354 |
|
C5 |
C4 |
H8 |
128.371 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.