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Geometry for C5H7N (1H-Pyrrole, 1-methyl-) 1A C1

1910171554
InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3 INChIKey=OXHNLMTVIGZXSG-UHFFFAOYSA-N

PBEPBEultrafine/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.0781 -0.0000 0.0273   2.0781 0.0000 -0.0255
H2 2.4721 -0.8926 -0.4841   2.4717 0.8926 0.4861
H3 2.4720 0.8930 -0.4834   2.4716 -0.8930 0.4855
H4 2.4417 -0.0004 1.0713   2.4425 0.0004 -1.0693
C5 -1.4980 0.7132 0.0166   -1.4980 -0.7132 -0.0179
H6 -2.3684 1.3687 0.0214   -2.3684 -1.3687 -0.0234
C7 -1.4980 -0.7132 0.0166   -1.4980 0.7132 -0.0179
H8 -2.3684 -1.3688 0.0214   -2.3684 1.3688 -0.0234
C9 -0.1735 -1.1248 -0.0145   -0.1735 1.1248 0.0144
H10 0.2717 -2.1188 -0.0234   0.2717 2.1188 0.0236
C11 -0.1735 1.1248 -0.0145   -0.1735 -1.1248 0.0144
H12 0.2717 2.1188 -0.0234   0.2717 -2.1188 0.0236
N13 0.6281 0.0000 -0.0412   0.6281 -0.0000 0.0418
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 C7 H8 C9 H10 C11 H12 N13
C1 1.1016 1.1016 1.1055 3.6466 4.6525 3.6466 4.6524 2.5173 2.7848 2.5173 2.7848 1.4516
H2 1.1016 1.7856 1.7934 4.3117 5.3666 4.0055 4.8901 2.6970 2.5608 3.3600 3.7580 2.0960
H3 1.1016 1.7856 1.7934 4.0054 4.8899 4.3117 5.3666 3.3601 3.7582 2.6968 2.5604 2.0960
H4 1.1055 1.7934 1.7934 4.1403 5.1101 4.1402 5.1099 3.0467 3.2241 3.0470 3.2246 2.1276
C5 3.6466 4.3117 4.0054 4.1403 1.0897 1.4265 2.2566 2.2657 3.3397 1.3873 2.2603 2.2433
H6 4.6525 5.3666 4.8899 5.1101 1.0897 2.2566 2.7375 3.3222 4.3744 2.2087 2.7450 3.2949
C7 3.6466 4.0055 4.3117 4.1402 1.4265 2.2566 1.0897 1.3873 2.2603 2.2657 3.3397 2.2433
H8 4.6524 4.8901 5.3666 5.1099 2.2566 2.7375 1.0897 2.2087 2.7450 3.3222 4.3744 3.2949
C9 2.5173 2.6970 3.3601 3.0467 2.2657 3.3222 1.3873 2.2087 1.0892 2.2496 3.2740 1.3815
H10 2.7848 2.5608 3.7582 3.2241 3.3397 4.3744 2.2603 2.7450 1.0892 3.2740 4.2376 2.1486
C11 2.5173 3.3600 2.6968 3.0470 1.3873 2.2087 2.2657 3.3222 2.2496 3.2740 1.0892 1.3815
H12 2.7848 3.7580 2.5604 3.2246 2.2603 2.7450 3.3397 4.3744 3.2740 4.2376 1.0892 2.1486
N13 1.4516 2.0960 2.0960 2.1276 2.2433 3.2949 2.2433 3.2949 1.3815 2.1486 1.3815 2.1486
Maximum atom distance is 5.3666Å between atoms H3 and H8.
picture of 1H-Pyrrole, 1-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N13 C9 125.359 C1 N13 C11 125.359
C5 C7 C9 107.258 C5 C11 N13 108.232
C7 C5 C11 107.258 C7 C9 N13 108.232
C9 N13 C11 109.017
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 108.287 H2 C1 H4 108.694
H2 C1 N13 109.594 H3 C1 H4 108.694
H3 C1 N13 109.592 H4 C1 N13 111.903
C5 C7 H8 126.983 C5 C11 H12 131.390
H6 C5 C7 126.983 H6 C5 C11 125.751
C7 C9 H10 131.390 H8 C7 C9 125.751
H10 C9 N13 120.378 H12 C11 N13 120.378

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