return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C4H9N (Pyrrolidine) 1A' CS

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

PBE1PBE/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.5353 -1.0901 0.0000   0.0953 0.5267 -1.0901
H2 0.4209 -2.0994 0.0000   0.0750 0.4142 -2.0994
C3 -0.1024 -0.4685 1.1514   1.1147 -0.3059 -0.4685
C4 -0.1024 -0.4685 -1.1514   -1.1512 0.1043 -0.4685
C5 -0.1024 1.0195 0.7739   0.7433 -0.2386 1.0195
C6 -0.1024 1.0195 -0.7739   -0.7798 0.0371 1.0195
H7 -1.1437 -0.8127 1.3048   1.0803 -1.3578 -0.8127
H8 -1.1437 -0.8127 -1.3048   -1.4877 -0.8930 -0.8127
H9 0.4566 -0.6791 2.0697   2.1180 0.0806 -0.6791
H10 0.4566 -0.6791 -2.0697   -1.9553 0.8179 -0.6791
H11 0.7979 1.5087 1.1568   1.2805 0.5791 1.5087
H12 0.7979 1.5087 -1.1568   -0.9962 0.9912 1.5087
H13 -0.9656 1.5422 1.1967   1.0055 -1.1633 1.5422
H14 -0.9656 1.5422 -1.1967   -1.3495 -0.7370 1.5422
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
N1 1.0158 1.4556 1.4556 2.3358 2.3358 2.1444 2.1444 2.1116 2.1116 2.8567 2.8567 3.2579 3.2579
H2 1.0158 2.0638 2.0638 3.2558 3.2558 2.4096 2.4096 2.5104 2.5104 3.8078 3.8078 4.0762 4.0762
C3 1.4556 2.0638 2.3028 1.5352 2.4333 1.1073 2.6899 1.0955 3.2760 2.1726 3.1699 2.1887 3.2096
C4 1.4556 2.0638 2.3028 2.4333 1.5352 2.6899 1.1073 3.2760 1.0955 3.1699 2.1726 3.2096 2.1887
C5 2.3358 3.2558 1.5352 2.4333 1.5478 2.1733 2.9601 2.2084 3.3592 1.0939 2.1858 1.0941 2.2139
C6 2.3358 3.2558 2.4333 1.5352 1.5478 2.9601 2.1733 3.3592 2.2084 2.1858 1.0939 2.2139 1.0941
H7 2.1444 2.4096 1.1073 2.6899 2.1733 2.9601 2.6097 1.7787 3.7372 3.0300 3.9011 2.3641 3.4402
H8 2.1444 2.4096 2.6899 1.1073 2.9601 2.1733 2.6097 3.7372 1.7787 3.9011 3.0300 3.4402 2.3641
H9 2.1116 2.5104 1.0955 3.2760 2.2084 3.3592 1.7787 3.7372 4.1395 2.3951 3.9133 2.7783 4.1984
H10 2.1116 2.5104 3.2760 1.0955 3.3592 2.2084 3.7372 1.7787 4.1395 3.9133 2.3951 4.1984 2.7783
H11 2.8567 3.8078 2.1726 3.1699 1.0939 2.1858 3.0300 3.9011 2.3951 3.9133 2.3136 1.7643 2.9411
H12 2.8567 3.8078 3.1699 2.1726 2.1858 1.0939 3.9011 3.0300 3.9133 2.3951 2.3136 2.9411 1.7643
H13 3.2579 4.0762 2.1887 3.2096 1.0941 2.2139 2.3641 3.4402 2.7783 4.1984 1.7643 2.9411 2.3933
H14 3.2579 4.0762 3.2096 2.1887 2.2139 1.0941 3.4402 2.3641 4.1984 2.7783 2.9411 1.7643 2.3933
Maximum atom distance is 4.1984Å 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 102.674 N1 C4 C6 102.674
C3 N1 C4 104.562 C3 C5 C6 104.234
C4 C6 C5 104.234
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 112.885 N1 C3 H9 110.944
N1 C4 H8 112.885 N1 C4 H10 110.944
H2 N1 C3 112.021 H2 N1 C4 112.021
C3 C5 H11 110.332 C3 C5 H13 111.599
C4 C6 H12 110.332 C4 C6 H14 111.599
C5 C3 H7 109.594 C5 C3 H9 113.106
C5 C6 H12 110.489 C5 C6 H14 112.730
C6 C4 H8 109.594 C6 C4 H10 113.106
C6 C5 H11 110.489 C6 C5 H13 112.730
H7 C3 H9 107.691 H8 C4 H10 107.691
H11 C5 H13 107.483 H12 C6 H14 107.483

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