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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

PBEPBE/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.5510 -1.0921 0.0000   0.0986 0.5421 -1.0921
H2 0.4282 -2.1135 0.0000   0.0766 0.4213 -2.1135
C3 -0.1050 -0.4725 1.1563   1.1189 -0.3102 -0.4725
C4 -0.1050 -0.4725 -1.1563   -1.1565 0.1035 -0.4725
C5 -0.1050 1.0249 0.7787   0.7474 -0.2426 1.0249
C6 -0.1050 1.0249 -0.7787   -0.7849 0.0360 1.0249
H7 -1.1624 -0.8215 1.3053   1.0763 -1.3771 -0.8215
H8 -1.1624 -0.8215 -1.3053   -1.4921 -0.9101 -0.8215
H9 0.4525 -0.6883 2.0908   2.1380 0.0712 -0.6883
H10 0.4525 -0.6883 -2.0908   -1.9761 0.8192 -0.6883
H11 0.8061 1.5212 1.1666   1.2919 0.5844 1.5212
H12 0.8061 1.5212 -1.1666   -1.0036 1.0017 1.5212
H13 -0.9786 1.5532 1.2081   1.0136 -1.1789 1.5532
H14 -0.9786 1.5532 -1.2081   -1.3637 -0.7468 1.5532
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
N1 1.0287 1.4668 1.4668 2.3492 2.3492 2.1709 2.1709 2.1317 2.1317 2.8732 2.8732 3.2859 3.2859
H2 1.0287 2.0771 2.0771 3.2773 3.2773 2.4296 2.4296 2.5305 2.5305 3.8360 3.8360 4.1089 4.1089
C3 1.4668 2.0771 2.3127 1.5443 2.4467 1.1233 2.7017 1.1093 3.3017 2.1920 3.1939 2.2066 3.2338
C4 1.4668 2.0771 2.3127 2.4467 1.5443 2.7017 1.1233 3.3017 1.1093 3.1939 2.1920 3.2338 2.2066
C5 2.3492 3.2773 1.5443 2.4467 1.5574 2.1919 2.9782 2.2287 3.3882 1.1076 2.2047 1.1075 2.2338
C6 2.3492 3.2773 2.4467 1.5443 1.5574 2.9782 2.1919 3.3882 2.2287 2.2047 1.1076 2.2338 1.1075
H7 2.1709 2.4296 1.1233 2.7017 2.1919 2.9782 2.6105 1.8007 3.7628 3.0630 3.9335 2.3837 3.4626
H8 2.1709 2.4296 2.7017 1.1233 2.9782 2.1919 2.6105 3.7628 1.8007 3.9335 3.0630 3.4626 2.3837
H9 2.1317 2.5305 1.1093 3.3017 2.2287 3.3882 1.8007 3.7628 4.1815 2.4209 3.9518 2.8020 4.2373
H10 2.1317 2.5305 3.3017 1.1093 3.3882 2.2287 3.7628 1.8007 4.1815 3.9518 2.4209 4.2373 2.8020
H11 2.8732 3.8360 2.1920 3.1939 1.1076 2.2047 3.0630 3.9335 2.4209 3.9518 2.3331 1.7855 2.9707
H12 2.8732 3.8360 3.1939 2.1920 2.2047 1.1076 3.9335 3.0630 3.9518 2.4209 2.3331 2.9707 1.7855
H13 3.2859 4.1089 2.2066 3.2338 1.1075 2.2338 2.3837 3.4626 2.8020 4.2373 1.7855 2.9707 2.4162
H14 3.2859 4.1089 3.2338 2.2066 2.2338 1.1075 3.4626 2.3837 4.2373 2.8020 2.9707 1.7855 2.4162
Maximum atom distance is 4.2373Å 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 102.524 N1 C4 C6 102.524
C3 N1 C4 104.061 C3 C5 C6 104.154
C4 C6 C5 104.154
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 113.219 N1 C3 H9 110.922
N1 C4 H8 113.219 N1 C4 H10 110.922
H2 N1 C3 111.471 H2 N1 C4 111.471
C3 C5 H11 110.415 C3 C5 H13 111.574
C4 C6 H12 110.415 C4 C6 H14 111.574
C5 C3 H7 109.491 C5 C3 H9 113.242
C5 C6 H12 110.498 C5 C6 H14 112.812
C6 C4 H8 109.491 C6 C4 H10 113.242
C6 C5 H11 110.498 C6 C5 H13 112.812
H7 C3 H9 107.515 H8 C4 H10 107.515
H11 C5 H13 107.417 H12 C6 H14 107.417

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