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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/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 |
1.2446 |
|
1.2446 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.0599 |
0.4217 |
|
0.4217 |
1.0599 |
0.0000 |
| C3 |
0.0000 |
-1.0599 |
0.4217 |
|
0.4217 |
-1.0599 |
0.0000 |
| C4 |
0.0000 |
0.6823 |
-0.9791 |
|
-0.9791 |
0.6823 |
0.0000 |
| C5 |
0.0000 |
-0.6823 |
-0.9791 |
|
-0.9791 |
-0.6823 |
0.0000 |
| H6 |
0.0000 |
2.0796 |
0.8226 |
|
0.8226 |
2.0796 |
0.0000 |
| H7 |
0.0000 |
-2.0796 |
0.8226 |
|
0.8226 |
-2.0796 |
0.0000 |
| H8 |
0.0000 |
1.3605 |
-1.8341 |
|
-1.8341 |
1.3605 |
0.0000 |
| H9 |
0.0000 |
-1.3605 |
-1.8341 |
|
-1.8341 |
-1.3605 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3418 |
1.3418 |
2.3260 |
2.3260 |
2.1220 |
2.1220 |
3.3659 |
3.3659 |
| C2 |
1.3418 |
| 2.1198 |
1.4509 |
2.2355 |
1.0957 |
3.1650 |
2.2757 |
3.3086 |
| C3 |
1.3418 |
2.1198 |
| 2.2355 |
1.4509 |
3.1650 |
1.0957 |
3.3086 |
2.2757 |
| C4 |
2.3260 |
1.4509 |
2.2355 |
|
1.3645 |
2.2801 |
3.2976 |
1.0913 |
2.2145 |
| C5 |
2.3260 |
2.2355 |
1.4509 |
1.3645 |
| 3.2976 |
2.2801 |
2.2145 |
1.0913 |
| H6 |
2.1220 |
1.0957 |
3.1650 |
2.2801 |
3.2976 |
| 4.1592 |
2.7522 |
4.3465 |
| H7 |
2.1220 |
3.1650 |
1.0957 |
3.2976 |
2.2801 |
4.1592 |
| 4.3465 |
2.7522 |
| H8 |
3.3659 |
2.2757 |
3.3086 |
1.0913 |
2.2145 |
2.7522 |
4.3465 |
| 2.7211 |
| H9 |
3.3659 |
3.3086 |
2.2757 |
2.2145 |
1.0913 |
4.3465 |
2.7522 |
2.7211 |
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Maximum atom distance is 4.3465Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C4 |
112.739 |
|
N1 |
C3 |
C5 |
112.739 |
|
C2 |
N1 |
C3 |
104.350 |
|
C2 |
C4 |
C5 |
105.087 |
|
C3 |
C5 |
C4 |
105.087 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H6 |
120.716 |
|
N1 |
C3 |
H7 |
120.716 |
|
C2 |
C4 |
H8 |
126.485 |
|
C3 |
C5 |
H9 |
126.485 |
|
C4 |
C2 |
H6 |
126.546 |
|
C4 |
C5 |
H9 |
128.429 |
|
C5 |
C3 |
H7 |
126.546 |
|
C5 |
C4 |
H8 |
128.429 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.