|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C4H4N (pyrrolide radical)
2A2 C2V
1910171554
InChI=1S/C4H4N/c1-2-4-5-3-1/h1-4H INChIKey=RRIPJBIUAZFPTE-UHFFFAOYSA-N
BLYP/STO-3G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
1.1823 |
|
0.0000 |
1.1823 |
0.0000 |
| C2 |
0.0000 |
1.1844 |
0.4048 |
|
1.1844 |
0.4048 |
0.0000 |
| C3 |
0.0000 |
-1.1844 |
0.4048 |
|
-1.1844 |
0.4048 |
0.0000 |
| C4 |
0.0000 |
0.7223 |
-0.9344 |
|
0.7223 |
-0.9344 |
0.0000 |
| C5 |
0.0000 |
-0.7223 |
-0.9344 |
|
-0.7223 |
-0.9344 |
0.0000 |
| H6 |
0.0000 |
2.1891 |
0.8550 |
|
2.1891 |
0.8550 |
0.0000 |
| H7 |
0.0000 |
-2.1891 |
0.8550 |
|
-2.1891 |
0.8550 |
0.0000 |
| H8 |
0.0000 |
1.3855 |
-1.8153 |
|
1.3855 |
-1.8153 |
0.0000 |
| H9 |
0.0000 |
-1.3855 |
-1.8153 |
|
-1.3855 |
-1.8153 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.4168 |
1.4168 |
2.2365 |
2.2365 |
2.2135 |
2.2135 |
3.3023 |
3.3023 |
| C2 |
1.4168 |
| 2.3688 |
1.4166 |
2.3300 |
1.1010 |
3.4035 |
2.2291 |
3.3960 |
| C3 |
1.4168 |
2.3688 |
| 2.3300 |
1.4166 |
3.4035 |
1.1010 |
3.3960 |
2.2291 |
| C4 |
2.2365 |
1.4166 |
2.3300 |
|
1.4447 |
2.3137 |
3.4174 |
1.1026 |
2.2845 |
| C5 |
2.2365 |
2.3300 |
1.4166 |
1.4447 |
| 3.4174 |
2.3137 |
2.2845 |
1.1026 |
| H6 |
2.2135 |
1.1010 |
3.4035 |
2.3137 |
3.4174 |
| 4.3783 |
2.7886 |
4.4618 |
| H7 |
2.2135 |
3.4035 |
1.1010 |
3.4174 |
2.3137 |
4.3783 |
| 4.4618 |
2.7886 |
| H8 |
3.3023 |
2.2291 |
3.3960 |
1.1026 |
2.2845 |
2.7886 |
4.4618 |
| 2.7709 |
| H9 |
3.3023 |
3.3960 |
2.2291 |
2.2845 |
1.1026 |
4.4618 |
2.7886 |
2.7709 |
|
Maximum atom distance is 4.4618Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C4 |
104.245 |
|
N1 |
C3 |
C5 |
104.245 |
|
C2 |
N1 |
C3 |
113.433 |
|
C2 |
C4 |
C5 |
109.038 |
|
C3 |
C5 |
C4 |
109.038 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H6 |
122.580 |
|
N1 |
C3 |
H7 |
122.580 |
|
C2 |
C4 |
H8 |
123.991 |
|
C3 |
C5 |
H9 |
123.991 |
|
C4 |
C2 |
H6 |
133.174 |
|
C4 |
C5 |
H9 |
126.971 |
|
C5 |
C3 |
H7 |
133.174 |
|
C5 |
C4 |
H8 |
126.971 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.