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Geometry for C4H5N (3H-pyrrole) 1A' CS

1910171554
InChI=1S/C4H5N/c1-2-4-5-3-1/h1,3-4H,2H2 INChIKey=VXIKDBJPBRMXBP-UHFFFAOYSA-N

HF/daug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 1.1127 0.5615 0.0000   1.1400 0.5036 0.0000
C2 0.0000 1.1511 0.0000   0.8896 -0.7305 0.0000
C3 -1.1784 0.2217 0.0000   -0.5766 -1.0514 0.0000
C4 -0.4611 -1.0943 0.0000   -1.1383 0.3381 0.0000
C5 0.8343 -0.8319 0.0000   -0.1134 1.1727 0.0000
H6 -0.0732 2.2233 0.0000   1.6717 -1.4676 0.0000
H7 -1.8047 0.3728 0.8746   -0.8572 -1.6313 0.8746
H8 -1.8047 0.3728 -0.8746   -0.8572 -1.6313 -0.8746
H9 -0.9269 -2.0568 0.0000   -2.1778 0.5890 0.0000
H10 1.6522 -1.5216 0.0000   -0.1274 2.2425 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10
N1 1.2592 2.3161 2.2844 1.4209 2.0416 3.0515 3.0515 3.3189 2.1518
C2 1.2592 1.5008 2.2922 2.1514 1.0747 2.1512 2.1512 3.3391 3.1421
C3 2.3161 1.5008 1.4987 2.2718 2.2865 1.0862 1.0862 2.2923 3.3243
C4 2.2844 2.2922 1.4987 1.3217 3.3402 2.1731 2.1731 1.0693 2.1561
C5 1.4209 2.1514 2.2718 1.3217 3.1872 3.0300 3.0300 2.1453 1.0698
H6 2.0416 1.0747 2.2865 3.3402 3.1872 2.6809 2.6809 4.3644 4.1233
H7 3.0515 2.1512 1.0862 2.1731 3.0300 2.6809 1.7491 2.7273 4.0378
H8 3.0515 2.1512 1.0862 2.1731 3.0300 2.6809 1.7491 2.7273 4.0378
H9 3.3189 3.3391 2.2923 1.0693 2.1453 4.3644 2.7273 2.7273 2.6340
H10 2.1518 3.1421 3.3243 2.1561 1.0698 4.1233 4.0378 4.0378 2.6340
Maximum atom distance is 4.3644Å between atoms H6 and H9.
picture of 3H-pyrrole
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 C3 113.818 N1 C5 C4 112.746
C2 N1 C5 106.623 C2 C3 C4 99.669
C3 C4 C5 107.145
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H6 121.826 N1 C5 H10 118.844
C2 C3 H7 111.503 C2 C3 H8 111.503
C3 C2 H6 124.356 C3 C4 H9 125.580
C4 C3 H7 113.459 C4 C3 H8 113.459
C4 C5 H10 128.411 C5 C4 H9 127.274
H7 C3 H8 107.245

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.