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Geometry for C4H5N (Pyrrole) 1A1 C2V

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

HF/6-311G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.1135   1.1135 0.0000 0.0000
H2 0.0000 0.0000 2.1027   2.1027 0.0000 0.0000
C3 0.0000 1.1119 0.3262   0.3262 1.1119 0.0000
C4 0.0000 -1.1119 0.3262   0.3262 -1.1119 0.0000
C5 0.0000 0.7135 -0.9720   -0.9720 0.7135 0.0000
C6 0.0000 -0.7135 -0.9720   -0.9720 -0.7135 0.0000
H7 0.0000 2.0929 0.7544   0.7544 2.0929 0.0000
H8 0.0000 -2.0929 0.7544   0.7544 -2.0929 0.0000
H9 0.0000 1.3577 -1.8280   -1.8280 1.3577 0.0000
H10 0.0000 -1.3577 -1.8280   -1.8280 -1.3577 0.0000
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10
N1 0.9893 1.3624 1.3624 2.2041 2.2041 2.1235 2.1235 3.2397 3.2397
H2 0.9893 2.0958 2.0958 3.1564 3.1564 2.4897 2.4897 4.1587 4.1587
C3 1.3624 2.0958 2.2238 1.3579 2.2399 1.0704 3.2333 2.1682 3.2771
C4 1.3624 2.0958 2.2238 2.2399 1.3579 3.2333 1.0704 3.2771 2.1682
C5 2.2041 3.1564 1.3579 2.2399 1.4270 2.2098 3.2949 1.0714 2.2412
C6 2.2041 3.1564 2.2399 1.3579 1.4270 3.2949 2.2098 2.2412 1.0714
H7 2.1235 2.4897 1.0704 3.2333 2.2098 3.2949 4.1858 2.6850 4.3100
H8 2.1235 2.4897 3.2333 1.0704 3.2949 2.2098 4.1858 4.3100 2.6850
H9 3.2397 4.1587 2.1682 3.2771 1.0714 2.2412 2.6850 4.3100 2.7154
H10 3.2397 4.1587 3.2771 2.1682 2.2412 1.0714 4.3100 2.6850 2.7154
Maximum atom distance is 4.3100Å between atoms H7 and H10.
picture of Pyrrole
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 C5 108.241 N1 C4 C6 108.241
C3 N1 C4 109.397 C3 C5 C6 107.060
C4 C6 C5 107.060
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 121.118 N1 C4 H8 121.118
H2 N1 C3 125.301 H2 N1 C4 125.301
C3 C5 H9 125.979 C4 C6 H10 125.979
C5 C3 H7 130.641 C5 C6 H10 126.961
C6 C4 H8 130.641 C6 C5 H9 126.961

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