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/daug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.5059 -1.1023 0.0000   -1.1716 0.0000 0.3136
H2 0.3942 -2.0927 0.0000   -2.1292 0.0000 0.0373
C3 -0.0969 -0.4645 1.1564   -0.4416 1.1564 -0.1735
C4 -0.0969 -0.4645 -1.1564   -0.4416 -1.1564 -0.1735
C5 -0.0969 1.0201 0.7738   1.0219 0.7738 0.0757
C6 -0.0969 1.0201 -0.7738   1.0219 -0.7738 0.0757
H7 -1.1199 -0.8058 1.3267   -0.6064 1.3267 -1.2393
H8 -1.1199 -0.8058 -1.3267   -0.6064 -1.3267 -1.2393
H9 0.4725 -0.6686 2.0536   -0.7384 2.0536 0.3536
H10 0.4725 -0.6686 -2.0536   -0.7384 -2.0536 0.3536
H11 0.7933 1.5053 1.1507   1.3508 1.1507 1.0347
H12 0.7933 1.5053 -1.1507   1.3508 -1.1507 1.0347
H13 -0.9505 1.5396 1.1888   1.6773 1.1888 -0.6785
H14 -0.9505 1.5396 -1.1888   1.6773 -1.1888 -0.6785
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
N1 0.9966 1.4517 1.4517 2.3382 2.3382 2.1193 2.1193 2.0992 2.0992 2.8647 2.8647 3.2426 3.2426
H2 0.9966 2.0566 2.0566 3.2449 3.2449 2.3893 2.3893 2.5003 2.5003 3.7985 3.7985 4.0516 4.0516
C3 1.4517 2.0566 2.3128 1.5331 2.4351 1.0918 2.7072 1.0821 3.2665 2.1616 3.1615 2.1785 3.2008
C4 1.4517 2.0566 2.3128 2.4351 1.5331 2.7072 1.0918 3.2665 1.0821 3.1615 2.1616 3.2008 2.1785
C5 2.3382 3.2449 1.5331 2.4351 1.5476 2.1648 2.9653 2.1941 3.3422 1.0816 2.1752 1.0820 2.2023
C6 2.3382 3.2449 2.4351 1.5331 1.5476 2.9653 2.1648 3.3422 2.1941 2.1752 1.0816 2.2023 1.0820
H7 2.1193 2.3893 1.0918 2.7072 2.1648 2.9653 2.6534 1.7558 3.7392 3.0054 3.8909 2.3556 3.4435
H8 2.1193 2.3893 2.7072 1.0918 2.9653 2.1648 2.6534 3.7392 1.7558 3.8909 3.0054 3.4435 2.3556
H9 2.0992 2.5003 1.0821 3.2665 2.1941 3.3422 1.7558 3.7392 4.1072 2.3757 3.8854 2.7657 4.1730
H10 2.0992 2.5003 3.2665 1.0821 3.3422 2.1941 3.7392 1.7558 4.1072 3.8854 2.3757 4.1730 2.7657
H11 2.8647 3.7985 2.1616 3.1615 1.0816 2.1752 3.0054 3.8909 2.3757 3.8854 2.3014 1.7445 2.9181
H12 2.8647 3.7985 3.1615 2.1616 2.1752 1.0816 3.8909 3.0054 3.8854 2.3757 2.3014 2.9181 1.7445
H13 3.2426 4.0516 2.1785 3.2008 1.0820 2.2023 2.3556 3.4435 2.7657 4.1730 1.7445 2.9181 2.3776
H14 3.2426 4.0516 3.2008 2.1785 2.2023 1.0820 3.4435 2.3556 4.1730 2.7657 2.9181 1.7445 2.3776
Maximum atom distance is 4.1730Å 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 103.102 N1 C4 C6 103.102
C3 N1 C4 105.608 C3 C5 C6 104.451
C4 C6 C5 104.451
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 112.083 N1 C3 H9 111.045
N1 C4 H8 112.083 N1 C4 H10 111.045
H2 N1 C3 112.960 H2 N1 C4 112.960
C3 C5 H11 110.328 C3 C5 H13 111.667
C4 C6 H12 110.328 C4 C6 H14 111.667
C5 C3 H7 109.979 C5 C3 H9 112.929
C5 C6 H12 110.393 C5 C6 H14 112.555
C6 C4 H8 109.979 C6 C4 H10 112.929
C6 C5 H11 110.393 C6 C5 H13 112.555
H7 C3 H9 107.743 H8 C4 H10 107.743
H11 C5 H13 107.474 H12 C6 H14 107.474

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