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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

G4
This model chemistry uses a geometry from B3LYP/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.0689 -0.0000 0.0256   2.0689 0.0000 -0.0241
H2 2.4600 -0.8854 -0.4816   2.4597 0.8854 0.4833
H3 2.4600 0.8858 -0.4809   2.4597 -0.8858 0.4826
H4 2.4335 -0.0004 1.0597   2.4343 0.0004 -1.0581
C5 -1.4887 0.7108 0.0156   -1.4887 -0.7108 -0.0167
H6 -2.3510 1.3598 0.0209   -2.3510 -1.3598 -0.0225
C7 -1.4887 -0.7108 0.0156   -1.4887 0.7108 -0.0166
H8 -2.3510 -1.3598 0.0209   -2.3510 1.3598 -0.0225
C9 -0.1745 -1.1175 -0.0141   -0.1745 1.1175 0.0140
H10 0.2655 -2.1024 -0.0220   0.2655 2.1024 0.0222
C11 -0.1745 1.1175 -0.0141   -0.1745 -1.1175 0.0140
H12 0.2655 2.1024 -0.0219   0.2655 -2.1024 0.0221
N13 0.6233 0.0000 -0.0381   0.6233 -0.0000 0.0386
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 C7 H8 C9 H10 C11 H12 N13
C1 1.0928 1.0928 1.0966 3.6279 4.6243 3.6279 4.6243 2.5066 2.7703 2.5067 2.7703 1.4470
H2 1.0928 1.7712 1.7776 4.2881 5.3329 3.9838 4.8604 2.6858 2.5511 3.3423 3.7355 2.0867
H3 1.0928 1.7712 1.7775 3.9837 4.8603 4.2881 5.3329 3.3424 3.7357 2.6856 2.5508 2.0867
H4 1.0966 1.7776 1.7775 4.1207 5.0814 4.1206 5.0812 3.0336 3.2076 3.0339 3.2081 2.1171
C5 3.6279 4.2881 3.9837 4.1207 1.0792 1.4216 2.2430 2.2518 3.3155 1.3760 2.2395 2.2291
H6 4.6243 5.3329 4.8603 5.0814 1.0792 2.2430 2.7196 3.2978 4.3399 2.1902 2.7202 3.2709
C7 3.6279 3.9838 4.2881 4.1206 1.4216 2.2430 1.0792 1.3760 2.2395 2.2518 3.3155 2.2291
H8 4.6243 4.8604 5.3329 5.0812 2.2430 2.7196 1.0792 2.1902 2.7202 3.2977 4.3399 3.2709
C9 2.5066 2.6858 3.3424 3.0336 2.2518 3.2978 1.3760 2.1902 1.0788 2.2350 3.2498 1.3733
H10 2.7703 2.5511 3.7357 3.2076 3.3155 4.3399 2.2395 2.7202 1.0788 3.2498 4.2048 2.1327
C11 2.5067 3.3423 2.6856 3.0339 1.3760 2.1902 2.2518 3.2977 2.2350 3.2498 1.0788 1.3733
H12 2.7703 3.7355 2.5508 3.2081 2.2395 2.7202 3.3155 4.3399 3.2498 4.2048 1.0788 2.1327
N13 1.4470 2.0867 2.0867 2.1171 2.2291 3.2709 2.2291 3.2709 1.3733 2.1327 1.3733 2.1327
Maximum atom distance is 5.3329Å 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 125.502 C1 N13 C11 125.502
C5 C7 C9 107.058 C5 C11 N13 108.562
C7 C5 C11 107.058 C7 C9 N13 108.562
C9 N13 C11 108.759
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 108.238 H2 C1 H4 108.595
H2 C1 N13 109.687 H3 C1 H4 108.595
H3 C1 N13 109.685 H4 C1 N13 111.958
C5 C7 H8 126.925 C5 C11 H12 130.916
H6 C5 C7 126.925 H6 C5 C11 126.010
C7 C9 H10 130.916 H8 C7 C9 126.010
H10 C9 N13 120.522 H12 C11 N13 120.522

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