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Geometry for C4H9N (Pyrrolidine) 1A' CS

1910171554
InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2 INChIKey=RWRDLPDLKQPQOW-UHFFFAOYSA-N

HF/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.5150 -1.1013 0.0000   0.0866 0.5077 -1.1013
H2 0.3911 -2.0905 0.0000   0.0658 0.3855 -2.0905
C3 -0.0982 -0.4643 1.1541   1.1211 -0.2909 -0.4643
C4 -0.0982 -0.4643 -1.1541   -1.1542 0.0973 -0.4643
C5 -0.0982 1.0206 0.7735   0.7460 -0.2269 1.0206
C6 -0.0982 1.0206 -0.7735   -0.7790 0.0333 1.0206
H7 -1.1216 -0.8099 1.3039   1.0967 -1.3249 -0.8099
H8 -1.1216 -0.8099 -1.3039   -1.4740 -0.8863 -0.8099
H9 0.4567 -0.6737 2.0584   2.1059 0.1040 -0.6737
H10 0.4567 -0.6737 -2.0584   -1.9522 0.7964 -0.6737
H11 0.7937 1.5015 1.1496   1.2667 0.5890 1.5015
H12 0.7937 1.5015 -1.1496   -0.9997 0.9757 1.5015
H13 -0.9481 1.5436 1.1911   1.0146 -1.1349 1.5436
H14 -0.9481 1.5436 -1.1911   -1.3335 -0.7342 1.5436
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
N1 0.9970 1.4539 1.4539 2.3403 2.3403 2.1127 2.1127 2.1031 2.1031 2.8590 2.8590 3.2488 3.2488
H2 0.9970 2.0533 2.0533 3.2430 3.2430 2.3724 2.3724 2.4997 2.4997 3.7930 3.7930 4.0519 4.0519
C3 1.4539 2.0533 2.3082 1.5329 2.4332 1.0905 2.6849 1.0814 3.2668 2.1587 3.1571 2.1806 3.2021
C4 1.4539 2.0533 2.3082 2.4332 1.5329 2.6849 1.0905 3.2668 1.0814 3.1571 2.1587 3.2021 2.1806
C5 2.3403 3.2430 1.5329 2.4332 1.5470 2.1632 2.9519 2.1976 3.3464 1.0809 2.1738 1.0817 2.2034
C6 2.3403 3.2430 2.4332 1.5329 1.5470 2.9519 2.1632 3.3464 2.1976 2.1738 1.0809 2.2034 1.0817
H7 2.1127 2.3724 1.0905 2.6849 2.1632 2.9519 2.6079 1.7546 3.7168 3.0058 3.8770 2.3625 3.4342
H8 2.1127 2.3724 2.6849 1.0905 2.9519 2.1632 2.6079 3.7168 1.7546 3.8770 3.0058 3.4342 2.3625
H9 2.1031 2.4997 1.0814 3.2668 2.1976 3.3464 1.7546 3.7168 4.1167 2.3814 3.8906 2.7644 4.1771
H10 2.1031 2.4997 3.2668 1.0814 3.3464 2.1976 3.7168 1.7546 4.1167 3.8906 2.3814 4.1771 2.7644
H11 2.8590 3.7930 2.1587 3.1571 1.0809 2.1738 3.0058 3.8770 2.3814 3.8906 2.2992 1.7428 2.9179
H12 2.8590 3.7930 3.1571 2.1587 2.1738 1.0809 3.8770 3.0058 3.8906 2.3814 2.2992 2.9179 1.7428
H13 3.2488 4.0519 2.1806 3.2021 1.0817 2.2034 2.3625 3.4342 2.7644 4.1771 1.7428 2.9179 2.3821
H14 3.2488 4.0519 3.2021 2.1806 2.2034 1.0817 3.4342 2.3625 4.1771 2.7644 2.9179 1.7428 2.3821
Maximum atom distance is 4.1771Å between atoms H9 and H14.
picture of Pyrrolidine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 C5 103.140 N1 C4 C6 103.140
C3 N1 C4 105.084 C3 C5 C6 104.376
C4 C6 C5 104.376
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 111.471 N1 C3 H9 111.252
N1 C4 H8 111.471 N1 C4 H10 111.252
H2 N1 C3 112.476 H2 N1 C4 112.476
C3 C5 H11 110.158 C3 C5 H13 111.868
C4 C6 H12 110.158 C4 C6 H14 111.868
C5 C3 H7 109.946 C5 C3 H9 113.279
C5 C6 H12 110.363 C5 C6 H14 112.708
C6 C4 H8 109.946 C6 C4 H10 113.279
C6 C5 H11 110.363 C6 C5 H13 112.708
H7 C3 H9 107.773 H8 C4 H10 107.773
H11 C5 H13 107.391 H12 C6 H14 107.391

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