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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

wB97X-D/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.5266 -1.1011 0.0000   -1.1762 0.0000 0.3262
H2 0.4024 -2.1054 0.0000   -2.1434 0.0000 0.0285
C3 -0.1003 -0.4653 1.1559   -0.4406 1.1559 -0.1801
C4 -0.1003 -0.4653 -1.1559   -0.4406 -1.1559 -0.1801
C5 -0.1003 1.0216 0.7743   1.0234 0.7743 0.0796
C6 -0.1003 1.0216 -0.7743   1.0234 -0.7743 0.0796
H7 -1.1366 -0.8093 1.3051   -0.5984 1.3051 -1.2604
H8 -1.1366 -0.8093 -1.3051   -0.5984 -1.3051 -1.2604
H9 0.4583 -0.6728 2.0697   -0.7425 2.0697 0.3338
H10 0.4583 -0.6728 -2.0697   -0.7425 -2.0697 0.3338
H11 0.7981 1.5067 1.1551   1.3442 1.1551 1.0489
H12 0.7981 1.5067 -1.1551   1.3442 -1.1551 1.0489
H13 -0.9601 1.5441 1.1939   1.6881 1.1939 -0.6757
H14 -0.9601 1.5441 -1.1939   1.6881 -1.1939 -0.6757
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
N1 1.0120 1.4606 1.4606 2.3449 2.3449 2.1341 2.1341 2.1147 2.1147 2.8651 2.8651 3.2609 3.2609
H2 1.0120 2.0686 2.0686 3.2605 3.2605 2.3983 2.3983 2.5178 2.5178 3.8129 3.8129 4.0745 4.0745
C3 1.4606 2.0686 2.3119 1.5351 2.4365 1.1020 2.6923 1.0909 3.2802 2.1670 3.1681 2.1860 3.2092
C4 1.4606 2.0686 2.3119 2.4365 1.5351 2.6923 1.1020 3.2802 1.0909 3.1681 2.1670 3.2092 2.1860
C5 2.3449 3.2605 1.5351 2.4365 1.5485 2.1697 2.9580 2.2048 3.3573 1.0897 2.1829 1.0901 2.2105
C6 2.3449 3.2605 2.4365 1.5351 1.5485 2.9580 2.1697 3.3573 2.2048 2.1829 1.0897 2.2105 1.0901
H7 2.1341 2.3983 1.1020 2.6923 2.1697 2.9580 2.6101 1.7740 3.7351 3.0215 3.8935 2.3626 3.4373
H8 2.1341 2.3983 2.6923 1.1020 2.9580 2.1697 2.6101 3.7351 1.7740 3.8935 3.0215 3.4373 2.3626
H9 2.1147 2.5178 1.0909 3.2802 2.2048 3.3573 1.7740 3.7351 4.1394 2.3879 3.9070 2.7737 4.1926
H10 2.1147 2.5178 3.2802 1.0909 3.3573 2.2048 3.7351 1.7740 4.1394 3.9070 2.3879 4.1926 2.7737
H11 2.8651 3.8129 2.1670 3.1681 1.0897 2.1829 3.0215 3.8935 2.3879 3.9070 2.3102 1.7590 2.9344
H12 2.8651 3.8129 3.1681 2.1670 2.1829 1.0897 3.8935 3.0215 3.9070 2.3879 2.3102 2.9344 1.7590
H13 3.2609 4.0745 2.1860 3.2092 1.0901 2.2105 2.3626 3.4373 2.7737 4.1926 1.7590 2.9344 2.3879
H14 3.2609 4.0745 3.2092 2.1860 2.2105 1.0901 3.4373 2.3626 4.1926 2.7737 2.9344 1.7590 2.3879
Maximum atom distance is 4.1926Å 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 102.996 N1 C4 C6 102.996
C3 N1 C4 104.630 C3 C5 C6 104.396
C4 C6 C5 104.396
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 112.012 N1 C3 H9 111.120
N1 C4 H8 112.012 N1 C4 H10 111.120
H2 N1 C3 112.294 H2 N1 C4 112.294
C3 C5 H11 110.140 C3 C5 H13 111.626
C4 C6 H12 110.140 C4 C6 H14 111.626
C5 C3 H7 109.634 C5 C3 H9 113.107
C5 C6 H12 110.455 C5 C6 H14 112.642
C6 C4 H8 109.634 C6 C4 H10 113.107
C6 C5 H11 110.455 C6 C5 H13 112.642
H7 C3 H9 107.988 H8 C4 H10 107.988
H11 C5 H13 107.596 H12 C6 H14 107.596

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