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

HF/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.5130 -1.0999 0.0000   -1.1711 0.0000 0.3189
H2 0.3923 -2.0901 0.0000   -2.1263 0.0000 0.0318
C3 -0.0982 -0.4661 1.1556   -0.4426 1.1556 -0.1759
C4 -0.0982 -0.4661 -1.1556   -0.4426 -1.1556 -0.1759
C5 -0.0982 1.0208 0.7744   1.0227 0.7744 0.0765
C6 -0.0982 1.0208 -0.7744   1.0227 -0.7744 0.0765
H7 -1.1226 -0.8104 1.3226   -0.6081 1.3226 -1.2438
H8 -1.1226 -0.8104 -1.3226   -0.6081 -1.3226 -1.2438
H9 0.4687 -0.6715 2.0558   -0.7413 2.0558 0.3480
H10 0.4687 -0.6715 -2.0558   -0.7413 -2.0558 0.3480
H11 0.7926 1.5063 1.1539   1.3499 1.1539 1.0368
H12 0.7926 1.5063 -1.1539   1.3499 -1.1539 1.0368
H13 -0.9521 1.5419 1.1912   1.6811 1.1912 -0.6765
H14 -0.9521 1.5419 -1.1912   1.6811 -1.1912 -0.6765
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
N1 0.9975 1.4528 1.4528 2.3390 2.3390 2.1233 2.1233 2.1004 2.1004 2.8639 2.8639 3.2472 3.2472
H2 0.9975 2.0526 2.0526 3.2432 3.2432 2.3836 2.3836 2.4989 2.4989 3.7981 3.7981 4.0518 4.0518
C3 1.4528 2.0526 2.3111 1.5350 2.4363 1.0935 2.7036 1.0835 3.2675 2.1642 3.1650 2.1823 3.2044
C4 1.4528 2.0526 2.3111 2.4363 1.5350 2.7036 1.0935 3.2675 1.0835 3.1650 2.1642 3.2044 2.1823
C5 2.3390 3.2432 1.5350 2.4363 1.5487 2.1687 2.9665 2.1972 3.3459 1.0832 2.1789 1.0836 2.2054
C6 2.3390 3.2432 2.4363 1.5350 1.5487 2.9665 2.1687 3.3459 2.1972 2.1789 1.0832 2.2054 1.0836
H7 2.1233 2.3836 1.0935 2.7036 2.1687 2.9665 2.6452 1.7576 3.7370 3.0105 3.8946 2.3621 3.4469
H8 2.1233 2.3836 2.7036 1.0935 2.9665 2.1687 2.6452 3.7370 1.7576 3.8946 3.0105 3.4469 2.3621
H9 2.1004 2.4989 1.0835 3.2675 2.1972 3.3459 1.7576 3.7370 4.1116 2.3793 3.8923 2.7686 4.1786
H10 2.1004 2.4989 3.2675 1.0835 3.3459 2.1972 3.7370 1.7576 4.1116 3.8923 2.3793 4.1786 2.7686
H11 2.8639 3.7981 2.1642 3.1650 1.0832 2.1789 3.0105 3.8946 2.3793 3.8923 2.3079 1.7454 2.9231
H12 2.8639 3.7981 3.1650 2.1642 2.1789 1.0832 3.8946 3.0105 3.8923 2.3793 2.3079 2.9231 1.7454
H13 3.2472 4.0518 2.1823 3.2044 1.0836 2.2054 2.3621 3.4469 2.7686 4.1786 1.7454 2.9231 2.3824
H14 3.2472 4.0518 3.2044 2.1823 2.2054 1.0836 3.4469 2.3621 4.1786 2.7686 2.9231 1.7454 2.3824
Maximum atom distance is 4.1786Å 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 103.009 N1 C4 C6 103.009
C3 N1 C4 105.385 C3 C5 C6 104.379
C4 C6 C5 104.379
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 112.225 N1 C3 H9 110.977
N1 C4 H8 112.225 N1 C4 H10 110.977
H2 N1 C3 112.468 H2 N1 C4 112.468
C3 C5 H11 110.310 C3 C5 H13 111.730
C4 C6 H12 110.310 C4 C6 H14 111.730
C5 C3 H7 110.055 C5 C3 H9 112.953
C5 C6 H12 110.513 C5 C6 H14 112.622
C6 C4 H8 110.055 C6 C4 H10 112.953
C6 C5 H11 110.513 C6 C5 H13 112.622
H7 C3 H9 107.670 H8 C4 H10 107.670
H11 C5 H13 107.322 H12 C6 H14 107.322

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