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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

wB97X-D/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.5263 -1.0999 0.0000   -1.1748 0.0000 0.3266
H2 0.4002 -2.1028 0.0000   -2.1404 0.0000 0.0276
C3 -0.1002 -0.4646 1.1550   -0.4400 1.1550 -0.1796
C4 -0.1002 -0.4646 -1.1550   -0.4400 -1.1550 -0.1796
C5 -0.1002 1.0206 0.7735   1.0224 0.7735 0.0792
C6 -0.1002 1.0206 -0.7735   1.0224 -0.7735 0.0792
H7 -1.1344 -0.8094 1.3026   -0.5993 1.3026 -1.2582
H8 -1.1344 -0.8094 -1.3026   -0.5993 -1.3026 -1.2582
H9 0.4572 -0.6730 2.0676   -0.7424 2.0676 0.3329
H10 0.4572 -0.6730 -2.0676   -0.7424 -2.0676 0.3329
H11 0.7968 1.5050 1.1545   1.3431 1.1545 1.0469
H12 0.7968 1.5050 -1.1545   1.3431 -1.1545 1.0469
H13 -0.9595 1.5421 1.1916   1.6858 1.1916 -0.6760
H14 -0.9595 1.5421 -1.1916   1.6858 -1.1916 -0.6760
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
N1 1.0109 1.4595 1.4595 2.3425 2.3425 2.1306 2.1306 2.1123 2.1123 2.8621 2.8621 3.2569 3.2569
H2 1.0109 2.0660 2.0660 3.2565 3.2565 2.3926 2.3926 2.5144 2.5144 3.8088 3.8088 4.0687 4.0687
C3 1.4595 2.0660 2.3100 1.5333 2.4341 1.1002 2.6886 1.0895 3.2770 2.1642 3.1651 2.1832 3.2049
C4 1.4595 2.0660 2.3100 2.4341 1.5333 2.6886 1.1002 3.2770 1.0895 3.1651 2.1642 3.2049 2.1832
C5 2.3425 3.2565 1.5333 2.4341 1.5471 2.1676 2.9545 2.2031 3.3542 1.0883 2.1810 1.0886 2.2073
C6 2.3425 3.2565 2.4341 1.5333 1.5471 2.9545 2.1676 3.3542 2.2031 2.1810 1.0883 2.2073 1.0886
H7 2.1306 2.3926 1.1002 2.6886 2.1676 2.9545 2.6053 1.7712 3.7296 3.0180 3.8890 2.3607 3.4324
H8 2.1306 2.3926 2.6886 1.1002 2.9545 2.1676 2.6053 3.7296 1.7712 3.8890 3.0180 3.4324 2.3607
H9 2.1123 2.5144 1.0895 3.2770 2.2031 3.3542 1.7712 3.7296 4.1351 2.3860 3.9040 2.7715 4.1876
H10 2.1123 2.5144 3.2770 1.0895 3.3542 2.2031 3.7296 1.7712 4.1351 3.9040 2.3860 4.1876 2.7715
H11 2.8621 3.8088 2.1642 3.1651 1.0883 2.1810 3.0180 3.8890 2.3860 3.9040 2.3090 1.7571 2.9309
H12 2.8621 3.8088 3.1651 2.1642 2.1810 1.0883 3.8890 3.0180 3.9040 2.3860 2.3090 2.9309 1.7571
H13 3.2569 4.0687 2.1832 3.2049 1.0886 2.2073 2.3607 3.4324 2.7715 4.1876 1.7571 2.9309 2.3831
H14 3.2569 4.0687 3.2049 2.1832 2.2073 1.0886 3.4324 2.3607 4.1876 2.7715 2.9309 1.7571 2.3831
Maximum atom distance is 4.1876Å 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 102.989 N1 C4 C6 102.989
C3 N1 C4 104.626 C3 C5 C6 104.404
C4 C6 C5 104.404
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 111.918 N1 C3 H9 111.097
N1 C4 H8 111.918 N1 C4 H10 111.097
H2 N1 C3 112.230 H2 N1 C4 112.230
C3 C5 H11 110.124 C3 C5 H13 111.624
C4 C6 H12 110.124 C4 C6 H14 111.624
C5 C3 H7 109.695 C5 C3 H9 113.185
C5 C6 H12 110.491 C5 C6 H14 112.581
C6 C4 H8 109.695 C6 C4 H10 113.185
C6 C5 H11 110.491 C6 C5 H13 112.581
H7 C3 H9 107.973 H8 C4 H10 107.973
H11 C5 H13 107.632 H12 C6 H14 107.632

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