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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

MP2/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.5642 -1.0821 0.0000   0.1067 0.5540 -1.0821
H2 0.4444 -2.0916 0.0000   0.0840 0.4364 -2.0916
C3 -0.1082 -0.4717 1.1485   1.1073 -0.3235 -0.4717
C4 -0.1082 -0.4717 -1.1485   -1.1483 0.1109 -0.4717
C5 -0.1082 1.0205 0.7762   0.7417 -0.2530 1.0205
C6 -0.1082 1.0205 -0.7762   -0.7827 0.0405 1.0205
H7 -1.1497 -0.8229 1.2616   1.0215 -1.3675 -0.8229
H8 -1.1497 -0.8229 -1.2616   -1.4562 -0.8904 -0.8229
H9 0.4298 -0.6799 2.0777   2.1215 0.0292 -0.6799
H10 0.4298 -0.6799 -2.0777   -1.9589 0.8149 -0.6799
H11 0.7948 1.5025 1.1583   1.2876 0.5614 1.5025
H12 0.7948 1.5025 -1.1583   -0.9871 0.9995 1.5025
H13 -0.9731 1.5403 1.1963   0.9907 -1.1818 1.5403
H14 -0.9731 1.5403 -1.1963   -1.3587 -0.7294 1.5403
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
N1 1.0166 1.4642 1.4642 2.3400 2.3400 2.1439 2.1439 2.1205 2.1205 2.8416 2.8416 3.2667 3.2667
H2 1.0166 2.0612 2.0612 3.2547 3.2547 2.3963 2.3963 2.5119 2.5119 3.7924 3.7924 4.0781 4.0781
C3 1.4642 2.0612 2.2970 1.5379 2.4354 1.1049 2.6489 1.0937 3.2774 2.1710 3.1677 2.1905 3.2084
C4 1.4642 2.0612 2.2970 2.4354 1.5379 2.6489 1.1049 3.2774 1.0937 3.1677 2.1710 3.2084 2.1905
C5 2.3400 3.2547 1.5379 2.4354 1.5524 2.1722 2.9386 2.2079 3.3654 1.0926 2.1886 1.0930 2.2156
C6 2.3400 3.2547 2.4354 1.5379 1.5524 2.9386 2.1722 3.3654 2.2079 2.1886 1.0926 2.2156 1.0930
H7 2.1439 2.3963 1.1049 2.6489 2.1722 2.9386 2.5232 1.7836 3.6968 3.0330 3.8787 2.3706 3.4142
H8 2.1439 2.3963 2.6489 1.1049 2.9386 2.1722 2.5232 3.6968 1.7836 3.8787 3.0330 3.4142 2.3706
H9 2.1205 2.5119 1.0937 3.2774 2.2079 3.3654 1.7836 3.6968 4.1554 2.3962 3.9202 2.7703 4.1972
H10 2.1205 2.5119 3.2774 1.0937 3.3654 2.2079 3.6968 1.7836 4.1554 3.9202 2.3962 4.1972 2.7703
H11 2.8416 3.7924 2.1710 3.1677 1.0926 2.1886 3.0330 3.8787 2.3962 3.9202 2.3165 1.7688 2.9447
H12 2.8416 3.7924 3.1677 2.1710 2.1886 1.0926 3.8787 3.0330 3.9202 2.3962 2.3165 2.9447 1.7688
H13 3.2667 4.0781 2.1905 3.2084 1.0930 2.2156 2.3706 3.4142 2.7703 4.1972 1.7688 2.9447 2.3926
H14 3.2667 4.0781 3.2084 2.1905 2.2156 1.0930 3.4142 2.3706 4.1972 2.7703 2.9447 1.7688 2.3926
Maximum atom distance is 4.1972Å 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 102.392 N1 C4 C6 102.392
C3 N1 C4 103.331 C3 C5 C6 104.010
C4 C6 C5 104.010
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 112.375 N1 C3 H9 111.166
N1 C4 H8 112.375 N1 C4 H10 111.166
H2 N1 C3 111.091 H2 N1 C4 111.091
C3 C5 H11 110.085 C3 C5 H13 111.613
C4 C6 H12 110.085 C4 C6 H14 111.613
C5 C3 H7 109.463 C5 C3 H9 112.982
C5 C6 H12 110.467 C5 C6 H14 112.603
C6 C4 H8 109.463 C6 C4 H10 112.982
C6 C5 H11 110.467 C6 C5 H13 112.603
H7 C3 H9 108.433 H8 C4 H10 108.433
H11 C5 H13 108.047 H12 C6 H14 108.047

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