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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

HF/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.5099 -1.1012 0.0000   0.0858 0.5027 -1.1012
H2 0.3895 -2.0919 0.0000   0.0655 0.3840 -2.0919
C3 -0.0975 -0.4665 1.1564   1.1235 -0.2907 -0.4665
C4 -0.0975 -0.4665 -1.1564   -1.1563 0.0984 -0.4665
C5 -0.0975 1.0214 0.7748   0.7473 -0.2265 1.0214
C6 -0.0975 1.0214 -0.7748   -0.7802 0.0342 1.0214
H7 -1.1230 -0.8069 1.3272   1.1193 -1.3303 -0.8069
H8 -1.1230 -0.8069 -1.3272   -1.4972 -0.8837 -0.8069
H9 0.4713 -0.6715 2.0569   2.1069 0.1185 -0.6715
H10 0.4713 -0.6715 -2.0569   -1.9483 0.8106 -0.6715
H11 0.7945 1.5069 1.1531   1.2704 0.5891 1.5069
H12 0.7945 1.5069 -1.1531   -1.0030 0.9772 1.5069
H13 -0.9522 1.5421 1.1913   1.0141 -1.1391 1.5421
H14 -0.9522 1.5421 -1.1913   -1.3345 -0.7382 1.5421
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
N1 0.9980 1.4523 1.4523 2.3399 2.3399 2.1247 2.1247 2.1017 2.1017 2.8658 2.8658 3.2472 3.2472
H2 0.9980 2.0534 2.0534 3.2451 3.2451 2.3875 2.3875 2.5011 2.5011 3.8006 3.8006 4.0528 4.0528
C3 1.4523 2.0534 2.3128 1.5361 2.4379 1.0939 2.7084 1.0847 3.2697 2.1656 3.1660 2.1831 3.2057
C4 1.4523 2.0534 2.3128 2.4379 1.5361 2.7084 1.0939 3.2697 1.0847 3.1660 2.1656 3.2057 2.1831
C5 2.3399 3.2451 1.5361 2.4379 1.5496 2.1678 2.9686 2.1985 3.3479 1.0837 2.1790 1.0840 2.2062
C6 2.3399 3.2451 2.4379 1.5361 1.5496 2.9686 2.1678 3.3479 2.1985 2.1790 1.0837 2.2062 1.0840
H7 2.1247 2.3875 1.0939 2.7084 2.1678 2.9686 2.6543 1.7585 3.7433 3.0100 3.8964 2.3591 3.4481
H8 2.1247 2.3875 2.7084 1.0939 2.9686 2.1678 2.6543 3.7433 1.7585 3.8964 3.0100 3.4481 2.3591
H9 2.1017 2.5011 1.0847 3.2697 2.1985 3.3479 1.7585 3.7433 4.1139 2.3804 3.8928 2.7705 4.1806
H10 2.1017 2.5011 3.2697 1.0847 3.3479 2.1985 3.7433 1.7585 4.1139 3.8928 2.3804 4.1806 2.7705
H11 2.8658 3.8006 2.1656 3.1660 1.0837 2.1790 3.0100 3.8964 2.3804 3.8928 2.3063 1.7474 2.9238
H12 2.8658 3.8006 3.1660 2.1656 2.1790 1.0837 3.8964 3.0100 3.8928 2.3804 2.3063 2.9238 1.7474
H13 3.2472 4.0528 2.1831 3.2057 1.0840 2.2062 2.3591 3.4481 2.7705 4.1806 1.7474 2.9238 2.3826
H14 3.2472 4.0528 3.2057 2.1831 2.2062 1.0840 3.4481 2.3591 4.1806 2.7705 2.9238 1.7474 2.3826
Maximum atom distance is 4.1806Å 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 103.036 N1 C4 C6 103.036
C3 N1 C4 105.548 C3 C5 C6 104.384
C4 C6 C5 104.384
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 112.357 N1 C3 H9 111.049
N1 C4 H8 112.357 N1 C4 H10 111.049
H2 N1 C3 112.546 H2 N1 C4 112.546
C3 C5 H11 110.314 C3 C5 H13 111.703
C4 C6 H12 110.314 C4 C6 H14 111.703
C5 C3 H7 109.891 C5 C3 H9 112.913
C5 C6 H12 110.434 C5 C6 H14 112.597
C6 C4 H8 109.891 C6 C4 H10 112.913
C6 C5 H11 110.434 C6 C5 H13 112.597
H7 C3 H9 107.646 H8 C4 H10 107.646
H11 C5 H13 107.437 H12 C6 H14 107.437

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