return to home page 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

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
Maximum atom distance is 4.3465Å between atoms H6 and H9.
picture of pyrrolide radical
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
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.