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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

B3LYP/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.5365 -1.0973 0.0000   0.0933 0.5283 -1.0973
H2 0.4128 -2.1105 0.0000   0.0718 0.4066 -2.1105
C3 -0.1023 -0.4705 1.1588   1.1233 -0.3022 -0.4705
C4 -0.1023 -0.4705 -1.1588   -1.1589 0.1007 -0.4705
C5 -0.1023 1.0248 0.7783   0.7486 -0.2360 1.0248
C6 -0.1023 1.0248 -0.7783   -0.7842 0.0345 1.0248
H7 -1.1496 -0.8166 1.3172   1.0973 -1.3611 -0.8166
H8 -1.1496 -0.8166 -1.3172   -1.4969 -0.9032 -0.8166
H9 0.4609 -0.6825 2.0817   2.1301 0.0920 -0.6825
H10 0.4609 -0.6825 -2.0817   -1.9699 0.8157 -0.6825
H11 0.8029 1.5181 1.1630   1.2849 0.5885 1.5181
H12 0.8029 1.5181 -1.1630   -1.0058 0.9929 1.5181
H13 -0.9705 1.5507 1.2033   1.0163 -1.1649 1.5507
H14 -0.9705 1.5507 -1.2033   -1.3537 -0.7466 1.5507
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
N1 1.0207 1.4641 1.4641 2.3488 2.3488 2.1580 2.1580 2.1239 2.1239 2.8747 2.8747 3.2758 3.2758
H2 1.0207 2.0731 2.0731 3.2712 3.2712 2.4188 2.4188 2.5248 2.5248 3.8303 3.8303 4.0946 4.0946
C3 1.4641 2.0731 2.3175 1.5429 2.4470 1.1143 2.7105 1.1018 3.2959 2.1849 3.1882 2.2002 3.2277
C4 1.4641 2.0731 2.3175 2.4470 1.5429 2.7105 1.1143 3.2959 1.1018 3.1882 2.1849 3.2277 2.2002
C5 2.3488 3.2712 1.5429 2.4470 1.5565 2.1858 2.9796 2.2205 3.3780 1.1004 2.1981 1.1005 2.2264
C6 2.3488 3.2712 2.4470 1.5429 1.5565 2.9796 2.1858 3.3780 2.2205 2.1981 1.1004 2.2264 1.1005
H7 2.1580 2.4188 1.1143 2.7105 2.1858 2.9796 2.6343 1.7878 3.7635 3.0475 3.9262 2.3768 3.4625
H8 2.1580 2.4188 2.7105 1.1143 2.9796 2.1858 2.6343 3.7635 1.7878 3.9262 3.0475 3.4625 2.3768
H9 2.1239 2.5248 1.1018 3.2959 2.2205 3.3780 1.7878 3.7635 4.1633 2.4090 3.9354 2.7942 4.2222
H10 2.1239 2.5248 3.2959 1.1018 3.3780 2.2205 3.7635 1.7878 4.1633 3.9354 2.4090 4.2222 2.7942
H11 2.8747 3.8303 2.1849 3.1882 1.1004 2.1981 3.0475 3.9262 2.4090 3.9354 2.3261 1.7742 2.9573
H12 2.8747 3.8303 3.1882 2.1849 2.1981 1.1004 3.9262 3.0475 3.9354 2.4090 2.3261 2.9573 1.7742
H13 3.2758 4.0946 2.2002 3.2277 1.1005 2.2264 2.3768 3.4625 2.7942 4.2222 1.7742 2.9573 2.4066
H14 3.2758 4.0946 3.2277 2.2002 2.2264 1.1005 3.4625 2.3768 4.2222 2.7942 2.9573 1.7742 2.4066
Maximum atom distance is 4.2222Å 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 102.691 N1 C4 C6 102.691
C3 N1 C4 104.639 C3 C5 C6 104.278
C4 C6 C5 104.278
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 112.929 N1 C3 H9 110.949
N1 C4 H8 112.929 N1 C4 H10 110.949
H2 N1 C3 111.845 H2 N1 C4 111.845
C3 C5 H11 110.380 C3 C5 H13 111.588
C4 C6 H12 110.380 C4 C6 H14 111.588
C5 C3 H7 109.637 C5 C3 H9 113.146
C5 C6 H12 110.467 C5 C6 H14 112.719
C6 C4 H8 109.637 C6 C4 H10 113.146
C6 C5 H11 110.467 C6 C5 H13 112.719
H7 C3 H9 107.554 H8 C4 H10 107.554
H11 C5 H13 107.439 H12 C6 H14 107.439

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