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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

MP2/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.5370 -1.0903 0.0000   -1.1705 0.0000 0.3271
H2 0.4309 -2.0982 0.0000   -2.1417 0.0000 0.0374
C3 -0.1033 -0.4676 1.1537   -0.4406 1.1537 -0.1876
C4 -0.1033 -0.4676 -1.1537   -0.4406 -1.1537 -0.1876
C5 -0.1033 1.0186 0.7741   1.0203 0.7741 0.0860
C6 -0.1033 1.0186 -0.7741   1.0203 -0.7741 0.0860
H7 -1.1387 -0.8125 1.3012   -0.5890 1.3012 -1.2688
H8 -1.1387 -0.8125 -1.3012   -0.5890 -1.3012 -1.2688
H9 0.4573 -0.6679 2.0674   -0.7407 2.0674 0.3265
H10 0.4573 -0.6679 -2.0674   -0.7407 -2.0674 0.3265
H11 0.7938 1.5041 1.1567   1.3323 1.1567 1.0571
H12 0.7938 1.5041 -1.1567   1.3323 -1.1567 1.0571
H13 -0.9677 1.5355 1.1901   1.6874 1.1901 -0.6686
H14 -0.9677 1.5355 -1.1901   1.6874 -1.1901 -0.6686
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
N1 1.0135 1.4590 1.4590 2.3360 2.3360 2.1397 2.1397 2.1116 2.1116 2.8521 2.8521 3.2520 3.2520
H2 1.0135 2.0676 2.0676 3.2557 3.2557 2.4104 2.4104 2.5141 2.5141 3.8008 3.8008 4.0714 4.0714
C3 1.4590 2.0676 2.3073 1.5340 2.4342 1.1013 2.6865 1.0905 3.2756 2.1662 3.1670 2.1820 3.2021
C4 1.4590 2.0676 2.3073 2.4342 1.5340 2.6865 1.1013 3.2756 1.0905 3.1670 2.1662 3.2021 2.1820
C5 2.3360 3.2557 1.5340 2.4342 1.5482 2.1686 2.9550 2.1980 3.3515 1.0894 2.1836 1.0897 2.2074
C6 2.3360 3.2557 2.4342 1.5340 1.5482 2.9550 2.1686 3.3515 2.1980 2.1836 1.0894 2.2074 1.0897
H7 2.1397 2.4104 1.1013 2.6865 2.1686 2.9550 2.6024 1.7763 3.7304 3.0203 3.8913 2.3568 3.4277
H8 2.1397 2.4104 2.6865 1.1013 2.9550 2.1686 2.6024 3.7304 1.7763 3.8913 3.0203 3.4277 2.3568
H9 2.1116 2.5141 1.0905 3.2756 2.1980 3.3515 1.7763 3.7304 4.1348 2.3791 3.9020 2.7668 4.1829
H10 2.1116 2.5141 3.2756 1.0905 3.3515 2.1980 3.7304 1.7763 4.1348 3.9020 2.3791 4.1829 2.7668
H11 2.8521 3.8008 2.1662 3.1670 1.0894 2.1836 3.0203 3.8913 2.3791 3.9020 2.3134 1.7622 2.9346
H12 2.8521 3.8008 3.1670 2.1662 2.1836 1.0894 3.8913 3.0203 3.9020 2.3791 2.3134 2.9346 1.7622
H13 3.2520 4.0714 2.1820 3.2021 1.0897 2.2074 2.3568 3.4277 2.7668 4.1829 1.7622 2.9346 2.3803
H14 3.2520 4.0714 3.2021 2.1820 2.2074 1.0897 3.4277 2.3568 4.1829 2.7668 2.9346 1.7622 2.3803
Maximum atom distance is 4.1829Å 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 102.582 N1 C4 C6 102.582
C3 N1 C4 104.510 C3 C5 C6 104.327
C4 C6 C5 104.327
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 112.639 N1 C3 H9 111.013
N1 C4 H8 112.639 N1 C4 H10 111.013
H2 N1 C3 112.241 H2 N1 C4 112.241
C3 C5 H11 110.171 C3 C5 H13 111.410
C4 C6 H12 110.171 C4 C6 H14 111.410
C5 C3 H7 109.665 C5 C3 H9 112.660
C5 C6 H12 110.561 C5 C6 H14 112.446
C6 C4 H8 109.665 C6 C4 H10 112.660
C6 C5 H11 110.561 C6 C5 H13 112.446
H7 C3 H9 108.274 H8 C4 H10 108.274
H11 C5 H13 107.928 H12 C6 H14 107.928

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