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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

B3LYP/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.5218 -1.1037 0.0000   -1.1773 0.0000 0.3232
H2 0.4007 -2.1085 0.0000   -2.1460 0.0000 0.0302
C3 -0.0997 -0.4664 1.1616   -0.4422 1.1616 -0.1789
C4 -0.0997 -0.4664 -1.1616   -0.4422 -1.1616 -0.1789
C5 -0.0997 1.0231 0.7766   1.0249 0.7766 0.0787
C6 -0.0997 1.0231 -0.7766   1.0249 -0.7766 0.0787
H7 -1.1339 -0.8078 1.3285   -0.5996 1.3285 -1.2565
H8 -1.1339 -0.8078 -1.3285   -0.5996 -1.3285 -1.2565
H9 0.4689 -0.6722 2.0689   -0.7431 2.0689 0.3456
H10 0.4689 -0.6722 -2.0689   -0.7431 -2.0689 0.3456
H11 0.7952 1.5132 1.1571   1.3529 1.1571 1.0449
H12 0.7952 1.5132 -1.1571   1.3529 -1.1571 1.0449
H13 -0.9603 1.5443 1.1938   1.6870 1.1938 -0.6789
H14 -0.9603 1.5443 -1.1938   1.6870 -1.1938 -0.6789
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
N1 1.0120 1.4635 1.4635 2.3479 2.3479 2.1434 2.1434 2.1141 2.1141 2.8744 2.8744 3.2609 3.2609
H2 1.0120 2.0727 2.0727 3.2650 3.2650 2.4107 2.4107 2.5195 2.5195 3.8224 3.8224 4.0767 4.0767
C3 1.4635 2.0727 2.3232 1.5385 2.4444 1.1018 2.7179 1.0903 3.2866 2.1726 3.1775 2.1874 3.2143
C4 1.4635 2.0727 2.3232 2.4444 1.5385 2.7179 1.1018 3.2866 1.0903 3.1775 2.1726 3.2143 2.1874
C5 2.3479 3.2650 1.5385 2.4444 1.5531 2.1740 2.9754 2.2062 3.3606 1.0890 2.1864 1.0892 2.2124
C6 2.3479 3.2650 2.4444 1.5385 1.5531 2.9754 2.1740 3.3606 2.2062 2.1864 1.0890 2.2124 1.0892
H7 2.1434 2.4107 1.1018 2.7179 2.1740 2.9754 2.6570 1.7708 3.7590 3.0229 3.9098 2.3623 3.4532
H8 2.1434 2.4107 2.7179 1.1018 2.9754 2.1740 2.6570 3.7590 1.7708 3.9098 3.0229 3.4532 2.3623
H9 2.1141 2.5195 1.0903 3.2866 2.2062 3.3606 1.7708 3.7590 4.1378 2.3903 3.9101 2.7787 4.1953
H10 2.1141 2.5195 3.2866 1.0903 3.3606 2.2062 3.7590 1.7708 4.1378 3.9101 2.3903 4.1953 2.7787
H11 2.8744 3.8224 2.1726 3.1775 1.0890 2.1864 3.0229 3.9098 2.3903 3.9101 2.3141 1.7562 2.9342
H12 2.8744 3.8224 3.1775 2.1726 2.1864 1.0890 3.9098 3.0229 3.9101 2.3903 2.3141 2.9342 1.7562
H13 3.2609 4.0767 2.1874 3.2143 1.0892 2.2124 2.3623 3.4532 2.7787 4.1953 1.7562 2.9342 2.3876
H14 3.2609 4.0767 3.2143 2.1874 2.2124 1.0892 3.4532 2.3623 4.1953 2.7787 2.9342 1.7562 2.3876
Maximum atom distance is 4.1953Å 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 102.883 N1 C4 C6 102.883
C3 N1 C4 105.070 C3 C5 C6 104.494
C4 C6 C5 104.494
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 112.580 N1 C3 H9 110.906
N1 C4 H8 112.580 N1 C4 H10 110.906
H2 N1 C3 112.427 H2 N1 C4 112.427
C3 C5 H11 110.383 C3 C5 H13 111.555
C4 C6 H12 110.383 C4 C6 H14 111.555
C5 C3 H7 109.748 C5 C3 H9 113.012
C5 C6 H12 110.451 C5 C6 H14 112.525
C6 C4 H8 109.748 C6 C4 H10 113.012
C6 C5 H11 110.451 C6 C5 H13 112.525
H7 C3 H9 107.759 H8 C4 H10 107.759
H11 C5 H13 107.465 H12 C6 H14 107.465

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