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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

CID/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.5329 -1.0926 0.0000   0.0948 0.5244 -1.0926
H2 0.4115 -2.0903 0.0000   0.0732 0.4049 -2.0903
C3 -0.1022 -0.4666 1.1508   1.1143 -0.3052 -0.4666
C4 -0.1022 -0.4666 -1.1508   -1.1506 0.1042 -0.4666
C5 -0.1022 1.0187 0.7731   0.7426 -0.2380 1.0187
C6 -0.1022 1.0187 -0.7731   -0.7790 0.0370 1.0187
H7 -1.1327 -0.8151 1.2980   1.0759 -1.3455 -0.8151
H8 -1.1327 -0.8151 -1.2980   -1.4788 -0.8838 -0.8151
H9 0.4539 -0.6719 2.0626   2.1105 0.0798 -0.6719
H10 0.4539 -0.6719 -2.0626   -1.9490 0.8136 -0.6719
H11 0.7931 1.5030 1.1539   1.2766 0.5753 1.5030
H12 0.7931 1.5030 -1.1539   -0.9945 0.9858 1.5030
H13 -0.9592 1.5404 1.1917   1.0020 -1.1559 1.5404
H14 -0.9592 1.5404 -1.1917   -1.3433 -0.7320 1.5404
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
N1 1.0051 1.4559 1.4559 2.3364 2.3364 2.1298 2.1298 2.1066 2.1066 2.8525 2.8525 3.2526 3.2526
H2 1.0051 2.0554 2.0554 3.2447 3.2447 2.3866 2.3866 2.5036 2.5036 3.7934 3.7934 4.0597 4.0597
C3 1.4559 2.0554 2.3016 1.5325 2.4305 1.0978 2.6796 1.0876 3.2676 2.1635 3.1611 2.1827 3.2015
C4 1.4559 2.0554 2.3016 2.4305 1.5325 2.6796 1.0978 3.2676 1.0876 3.1611 2.1635 3.2015 2.1827
C5 2.3364 3.2447 1.5325 2.4305 1.5462 2.1681 2.9520 2.1978 3.3480 1.0868 2.1794 1.0872 2.2062
C6 2.3364 3.2447 2.4305 1.5325 1.5462 2.9520 2.1681 3.3480 2.1978 2.1794 1.0868 2.2062 1.0872
H7 2.1298 2.3866 1.0978 2.6796 2.1681 2.9520 2.5961 1.7671 3.7191 3.0172 3.8852 2.3643 3.4318
H8 2.1298 2.3866 2.6796 1.0978 2.9520 2.1681 2.5961 3.7191 1.7671 3.8852 3.0172 3.4318 2.3643
H9 2.1066 2.5036 1.0876 3.2676 2.1978 3.3480 1.7671 3.7191 4.1252 2.3814 3.8976 2.7659 4.1811
H10 2.1066 2.5036 3.2676 1.0876 3.3480 2.1978 3.7191 1.7671 4.1252 3.8976 2.3814 4.1811 2.7659
H11 2.8525 3.7934 2.1635 3.1611 1.0868 2.1794 3.0172 3.8852 2.3814 3.8976 2.3079 1.7532 2.9282
H12 2.8525 3.7934 3.1611 2.1635 2.1794 1.0868 3.8852 3.0172 3.8976 2.3814 2.3079 2.9282 1.7532
H13 3.2526 4.0597 2.1827 3.2015 1.0872 2.2062 2.3643 3.4318 2.7659 4.1811 1.7532 2.9282 2.3833
H14 3.2526 4.0597 3.2015 2.1827 2.2062 1.0872 3.4318 2.3643 4.1811 2.7659 2.9282 1.7532 2.3833
Maximum atom distance is 4.1811Å 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 102.824 N1 C4 C6 102.824
C3 N1 C4 104.457 C3 C5 C6 104.267
C4 C6 C5 104.267
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 112.270 N1 C3 H9 111.008
N1 C4 H8 112.270 N1 C4 H10 111.008
H2 N1 C3 111.975 H2 N1 C4 111.975
C3 C5 H11 110.215 C3 C5 H13 111.728
C4 C6 H12 110.215 C4 C6 H14 111.728
C5 C3 H7 109.921 C5 C3 H9 112.929
C5 C6 H12 110.512 C5 C6 H14 112.643
C6 C4 H8 109.921 C6 C4 H10 112.929
C6 C5 H11 110.512 C6 C5 H13 112.643
H7 C3 H9 107.915 H8 C4 H10 107.915
H11 C5 H13 107.499 H12 C6 H14 107.499

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