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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

PBEPBE/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.5384 -1.0980 0.0000   0.0981 0.5294 -1.0980
H2 0.4189 -2.1117 0.0000   0.0763 0.4119 -2.1117
C3 -0.1028 -0.4689 1.1592   1.1211 -0.3122 -0.4689
C4 -0.1028 -0.4689 -1.1592   -1.1585 0.1101 -0.4689
C5 -0.1028 1.0235 0.7774   0.7457 -0.2427 1.0235
C6 -0.1028 1.0235 -0.7774   -0.7831 0.0405 1.0235
H7 -1.1485 -0.8142 1.3136   1.0824 -1.3686 -0.8142
H8 -1.1485 -0.8142 -1.3136   -1.5008 -0.8901 -0.8142
H9 0.4593 -0.6788 2.0803   2.1292 0.0727 -0.6788
H10 0.4593 -0.6788 -2.0803   -1.9619 0.8305 -0.6788
H11 0.7993 1.5166 1.1617   1.2879 0.5743 1.5166
H12 0.7993 1.5166 -1.1617   -0.9967 0.9975 1.5166
H13 -0.9701 1.5474 1.1994   1.0026 -1.1724 1.5474
H14 -0.9701 1.5474 -1.1994   -1.3560 -0.7355 1.5474
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
N1 1.0208 1.4665 1.4665 2.3487 2.3487 2.1568 2.1568 2.1236 2.1236 2.8729 2.8729 3.2729 3.2729
H2 1.0208 2.0772 2.0772 3.2720 3.2720 2.4220 2.4220 2.5264 2.5264 3.8287 3.8287 4.0935 4.0935
C3 1.4665 2.0772 2.3184 1.5405 2.4449 1.1120 2.7069 1.0993 3.2946 2.1809 3.1848 2.1953 3.2219
C4 1.4665 2.0772 2.3184 2.4449 1.5405 2.7069 1.1120 3.2946 1.0993 3.1848 2.1809 3.2219 2.1953
C5 2.3487 3.2720 1.5405 2.4449 1.5548 2.1814 2.9737 2.2162 3.3735 1.0976 2.1948 1.0976 2.2213
C6 2.3487 3.2720 2.4449 1.5405 1.5548 2.9737 2.1814 3.3735 2.2162 2.1948 1.0976 2.2213 1.0976
H7 2.1568 2.4220 1.1120 2.7069 2.1814 2.9737 2.6272 1.7864 3.7579 3.0413 3.9184 2.3711 3.4531
H8 2.1568 2.4220 2.7069 1.1120 2.9737 2.1814 2.6272 3.7579 1.7864 3.9184 3.0413 3.4531 2.3711
H9 2.1236 2.5264 1.0993 3.2946 2.2162 3.3735 1.7864 3.7579 4.1606 2.4040 3.9302 2.7884 4.2137
H10 2.1236 2.5264 3.2946 1.0993 3.3735 2.2162 3.7579 1.7864 4.1606 3.9302 2.4040 4.2137 2.7884
H11 2.8729 3.8287 2.1809 3.1848 1.0976 2.1948 3.0413 3.9184 2.4040 3.9302 2.3234 1.7701 2.9507
H12 2.8729 3.8287 3.1848 2.1809 2.1948 1.0976 3.9184 3.0413 3.9302 2.4040 2.3234 2.9507 1.7701
H13 3.2729 4.0935 2.1953 3.2219 1.0976 2.2213 2.3711 3.4531 2.7884 4.2137 1.7701 2.9507 2.3987
H14 3.2729 4.0935 3.2219 2.1953 2.2213 1.0976 3.4531 2.3711 4.2137 2.7884 2.9507 1.7701 2.3987
Maximum atom distance is 4.2137Å 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 102.689 N1 C4 C6 102.689
C3 N1 C4 104.458 C3 C5 C6 104.350
C4 C6 C5 104.350
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 112.814 N1 C3 H9 110.910
N1 C4 H8 112.814 N1 C4 H10 110.910
H2 N1 C3 112.013 H2 N1 C4 112.013
C3 C5 H11 110.392 C3 C5 H13 111.537
C4 C6 H12 110.392 C4 C6 H14 111.537
C5 C3 H7 109.585 C5 C3 H9 113.119
C5 C6 H12 110.498 C5 C6 H14 112.610
C6 C4 H8 109.585 C6 C4 H10 113.119
C6 C5 H11 110.498 C6 C5 H13 112.610
H7 C3 H9 107.770 H8 C4 H10 107.770
H11 C5 H13 107.484 H12 C6 H14 107.484

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