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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(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.5649 -1.0769 0.0000   0.1066 0.5547 -1.0769
H2 0.4558 -2.0859 0.0000   0.0860 0.4476 -2.0859
C3 -0.1091 -0.4715 1.1471   1.1059 -0.3236 -0.4715
C4 -0.1091 -0.4715 -1.1471   -1.1470 0.1093 -0.4715
C5 -0.1091 1.0183 0.7751   0.7406 -0.2534 1.0183
C6 -0.1091 1.0183 -0.7751   -0.7817 0.0391 1.0183
H7 -1.1463 -0.8243 1.2638   1.0248 -1.3642 -0.8243
H8 -1.1463 -0.8243 -1.2638   -1.4575 -0.8872 -0.8243
H9 0.4280 -0.6835 2.0733   2.1168 0.0291 -0.6835
H10 0.4280 -0.6835 -2.0733   -1.9553 0.8116 -0.6835
H11 0.7913 1.4998 1.1561   1.2847 0.5589 1.4998
H12 0.7913 1.4998 -1.1561   -0.9860 0.9953 1.4998
H13 -0.9691 1.5396 1.1959   0.9915 -1.1773 1.5396
H14 -0.9691 1.5396 -1.1959   -1.3573 -0.7260 1.5396
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
N1 1.0148 1.4617 1.4617 2.3334 2.3334 2.1423 2.1423 2.1147 2.1147 2.8332 2.8332 3.2603 3.2603
H2 1.0148 2.0594 2.0594 3.2489 3.2489 2.3991 2.3991 2.5032 2.5032 3.7823 3.7823 4.0749 4.0749
C3 1.4617 2.0594 2.2941 1.5355 2.4319 1.1018 2.6482 1.0915 3.2717 2.1672 3.1625 2.1878 3.2053
C4 1.4617 2.0594 2.2941 2.4319 1.5355 2.6482 1.1018 3.2717 1.0915 3.1625 2.1672 3.2053 2.1878
C5 2.3334 3.2489 1.5355 2.4319 1.5502 2.1702 2.9374 2.2068 3.3612 1.0898 2.1845 1.0902 2.2127
C6 2.3334 3.2489 2.4319 1.5355 1.5502 2.9374 2.1702 3.3612 2.2068 2.1845 1.0898 2.2127 1.0902
H7 2.1423 2.3991 1.1018 2.6482 2.1702 2.9374 2.5277 1.7758 3.6925 3.0277 3.8745 2.3715 3.4161
H8 2.1423 2.3991 2.6482 1.1018 2.9374 2.1702 2.5277 3.6925 1.7758 3.8745 3.0277 3.4161 2.3715
H9 2.1147 2.5032 1.0915 3.2717 2.2068 3.3612 1.7758 3.6925 4.1466 2.3958 3.9151 2.7684 4.1930
H10 2.1147 2.5032 3.2717 1.0915 3.3612 2.2068 3.6925 1.7758 4.1466 3.9151 2.3958 4.1930 2.7684
H11 2.8332 3.7823 2.1672 3.1625 1.0898 2.1845 3.0277 3.8745 2.3958 3.9151 2.3122 1.7613 2.9381
H12 2.8332 3.7823 3.1625 2.1672 2.1845 1.0898 3.8745 3.0277 3.9151 2.3958 2.3122 2.9381 1.7613
H13 3.2603 4.0749 2.1878 3.2053 1.0902 2.2127 2.3715 3.4161 2.7684 4.1930 1.7613 2.9381 2.3918
H14 3.2603 4.0749 3.2053 2.1878 2.2127 1.0902 3.4161 2.3715 4.1930 2.7684 2.9381 1.7613 2.3918
Maximum atom distance is 4.1930Å 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 102.225 N1 C4 C6 102.225
C3 N1 C4 103.396 C3 C5 C6 104.019
C4 C6 C5 104.019
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 112.622 N1 C3 H9 111.014
N1 C4 H8 112.622 N1 C4 H10 111.014
H2 N1 C3 111.238 H2 N1 C4 111.238
C3 C5 H11 110.118 C3 C5 H13 111.747
C4 C6 H12 110.118 C4 C6 H14 111.747
C5 C3 H7 109.652 C5 C3 H9 113.204
C5 C6 H12 110.464 C5 C6 H14 112.706
C6 C4 H8 109.652 C6 C4 H10 113.204
C6 C5 H11 110.464 C6 C5 H13 112.706
H7 C3 H9 108.128 H8 C4 H10 108.128
H11 C5 H13 107.787 H12 C6 H14 107.787

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