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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
Maximum atom distance is 4.3595Å 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 112.988 N1 C3 C5 112.988
C2 N1 C3 104.080 C2 C4 C5 104.972
C3 C5 C4 104.972
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.