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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

MP2/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.5580 -1.0813 0.0000   -0.8432 0.8771 -0.0186
H2 0.4462 -2.0908 0.0000   -1.0241 1.8762 -0.0388
C3 -0.1075 -0.4694 1.1504   -0.0294 0.4574 -1.1599
C4 -0.1075 -0.4694 -1.1504   -0.0323 0.5035 1.1405
C5 -0.1075 1.0178 0.7740   0.3943 -0.9601 -0.7544
C6 -0.1075 1.0178 -0.7740   0.3924 -0.9291 0.7933
H7 -1.1436 -0.8193 1.2761   0.8640 1.0857 -1.2970
H8 -1.1436 -0.8193 -1.2761   0.8608 1.1368 1.2546
H9 0.4342 -0.6795 2.0728   -0.6074 0.4858 -2.0837
H10 0.4342 -0.6795 -2.0728   -0.6126 0.5688 2.0610
H11 0.7906 1.5006 1.1554   -0.3283 -1.6866 -1.1222
H12 0.7906 1.5006 -1.1554   -0.3311 -1.6404 1.1880
H13 -0.9674 1.5381 1.1939   1.3674 -1.2218 -1.1679
H14 -0.9674 1.5381 -1.1939   1.3645 -1.1740 1.2193
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
N1 1.0156 1.4631 1.4631 2.3341 2.3341 2.1430 2.1430 2.1150 2.1150 2.8383 2.8383 3.2578 3.2578
H2 1.0156 2.0637 2.0637 3.2510 3.2510 2.4026 2.4026 2.5076 2.5076 3.7884 3.7884 4.0734 4.0734
C3 1.4631 2.0637 2.3009 1.5340 2.4321 1.1008 2.6616 1.0901 3.2751 2.1651 3.1630 2.1843 3.2039
C4 1.4631 2.0637 2.3009 2.4321 1.5340 2.6616 1.1008 3.2751 1.0901 3.1630 2.1651 3.2039 2.1843
C5 2.3341 3.2510 1.5340 2.4321 1.5480 2.1680 2.9413 2.2048 3.3583 1.0887 2.1823 1.0893 2.2097
C6 2.3341 3.2510 2.4321 1.5340 1.5480 2.9413 2.1680 3.3583 2.2048 2.1823 1.0887 2.2097 1.0893
H7 2.1430 2.4026 1.1008 2.6616 2.1680 2.9413 2.5522 1.7730 3.7045 3.0229 3.8775 2.3653 3.4189
H8 2.1430 2.4026 2.6616 1.1008 2.9413 2.1680 2.5522 3.7045 1.7730 3.8775 3.0229 3.4189 2.3653
H9 2.1150 2.5076 1.0901 3.2751 2.2048 3.3583 1.7730 3.7045 4.1455 2.3920 3.9117 2.7667 4.1897
H10 2.1150 2.5076 3.2751 1.0901 3.3583 2.2048 3.7045 1.7730 4.1455 3.9117 2.3920 4.1897 2.7667
H11 2.8383 3.7884 2.1651 3.1630 1.0887 2.1823 3.0229 3.8775 2.3920 3.9117 2.3108 1.7588 2.9345
H12 2.8383 3.7884 3.1630 2.1651 2.1823 1.0887 3.8775 3.0229 3.9117 2.3920 2.3108 2.9345 1.7588
H13 3.2578 4.0734 2.1843 3.2039 1.0893 2.2097 2.3653 3.4189 2.7667 4.1897 1.7588 2.9345 2.3877
H14 3.2578 4.0734 3.2039 2.1843 2.2097 1.0893 3.4189 2.3653 4.1897 2.7667 2.9345 1.7588 2.3877
Maximum atom distance is 4.1897Å 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 102.271 N1 C4 C6 102.271
C3 N1 C4 103.677 C3 C5 C6 104.204
C4 C6 C5 104.204
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 112.637 N1 C3 H9 111.017
N1 C4 H8 112.637 N1 C4 H10 111.017
H2 N1 C3 111.449 H2 N1 C4 111.449
C3 C5 H11 110.123 C3 C5 H13 111.623
C4 C6 H12 110.123 C4 C6 H14 111.623
C5 C3 H7 109.642 C5 C3 H9 113.236
C5 C6 H12 110.506 C5 C6 H14 112.672
C6 C4 H8 109.642 C6 C4 H10 113.236
C6 C5 H11 110.506 C6 C5 H13 112.672
H7 C3 H9 108.050 H8 C4 H10 108.050
H11 C5 H13 107.719 H12 C6 H14 107.719

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