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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/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.5721 -1.0794 0.0000   0.1031 0.5627 -1.0794
H2 0.4472 -2.0954 0.0000   0.0806 0.4398 -2.0954
C3 -0.1096 -0.4741 1.1486   1.1101 -0.3148 -0.4741
C4 -0.1096 -0.4741 -1.1486   -1.1496 0.0992 -0.4741
C5 -0.1096 1.0219 0.7778   0.7453 -0.2480 1.0219
C6 -0.1096 1.0219 -0.7778   -0.7848 0.0324 1.0219
H7 -1.1595 -0.8291 1.2614   1.0318 -1.3678 -0.8291
H8 -1.1595 -0.8291 -1.2614   -1.4498 -0.9131 -0.8291
H9 0.4262 -0.6885 2.0878   2.1305 0.0429 -0.6885
H10 0.4262 -0.6885 -2.0878   -1.9768 0.7955 -0.6885
H11 0.8008 1.5074 1.1634   1.2887 0.5780 1.5074
H12 0.8008 1.5074 -1.1634   -1.0000 0.9974 1.5074
H13 -0.9783 1.5486 1.2043   1.0082 -1.1793 1.5486
H14 -0.9783 1.5486 -1.2043   -1.3609 -0.7452 1.5486
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
N1 1.0237 1.4664 1.4664 2.3420 2.3420 2.1569 2.1569 2.1291 2.1291 2.8455 2.8455 3.2803 3.2803
H2 1.0237 2.0636 2.0636 3.2608 3.2608 2.4034 2.4034 2.5177 2.5177 3.8025 3.8025 4.0941 4.0941
C3 1.4664 2.0636 2.2973 1.5412 2.4390 1.1140 2.6527 1.1023 3.2875 2.1806 3.1781 2.2020 3.2221
C4 1.4664 2.0636 2.2973 2.4390 1.5412 2.6527 1.1140 3.2875 1.1023 3.1781 2.1806 3.2221 2.2020
C5 2.3420 3.2608 1.5412 2.4390 1.5555 2.1823 2.9473 2.2201 3.3799 1.1015 2.1983 1.1018 2.2272
C6 2.3420 3.2608 2.4390 1.5412 1.5555 2.9473 2.1823 3.3799 2.2201 2.1983 1.1015 2.2272 1.1018
H7 2.1569 2.4034 1.1140 2.6527 2.1823 2.9473 2.5229 1.7936 3.7083 3.0515 3.8963 2.3853 3.4302
H8 2.1569 2.4034 2.6527 1.1140 2.9473 2.1823 2.5229 3.7083 1.7936 3.8963 3.0515 3.4302 2.3853
H9 2.1291 2.5177 1.1023 3.2875 2.2201 3.3799 1.7936 3.7083 4.1757 2.4118 3.9411 2.7853 4.2208
H10 2.1291 2.5177 3.2875 1.1023 3.3799 2.2201 3.7083 1.7936 4.1757 3.9411 2.4118 4.2208 2.7853
H11 2.8455 3.8025 2.1806 3.1781 1.1015 2.1983 3.0515 3.8963 2.4118 3.9411 2.3267 1.7800 2.9619
H12 2.8455 3.8025 3.1781 2.1806 2.1983 1.1015 3.8963 3.0515 3.9411 2.4118 2.3267 2.9619 1.7800
H13 3.2803 4.0941 2.2020 3.2221 1.1018 2.2272 2.3853 3.4302 2.7853 4.2208 1.7800 2.9619 2.4086
H14 3.2803 4.0941 3.2221 2.2020 2.2272 1.1018 3.4302 2.3853 4.2208 2.7853 2.9619 1.7800 2.4086
Maximum atom distance is 4.2208Å 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 102.248 N1 C4 C6 102.248
C3 N1 C4 103.124 C3 C5 C6 103.925
C4 C6 C5 103.925
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 112.697 N1 C3 H9 111.169
N1 C4 H8 112.697 N1 C4 H10 111.169
H2 N1 C3 110.668 H2 N1 C4 110.668
C3 C5 H11 110.094 C3 C5 H13 111.767
C4 C6 H12 110.094 C4 C6 H14 111.767
C5 C3 H7 109.493 C5 C3 H9 113.192
C5 C6 H12 110.493 C5 C6 H14 112.775
C6 C4 H8 109.493 C6 C4 H10 113.192
C6 C5 H11 110.493 C6 C5 H13 112.775
H7 C3 H9 108.050 H8 C4 H10 108.050
H11 C5 H13 107.784 H12 C6 H14 107.784

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