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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

B1B95/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.5377 -1.0874 0.0000   0.0976 0.5287 -1.0874
H2 0.4509 -2.0972 0.0000   0.0819 0.4435 -2.0972
C3 -0.1038 -0.4678 1.1513   1.1133 -0.3110 -0.4678
C4 -0.1038 -0.4678 -1.1513   -1.1510 0.1070 -0.4678
C5 -0.1038 1.0182 0.7732   0.7415 -0.2424 1.0182
C6 -0.1038 1.0182 -0.7732   -0.7792 0.0383 1.0182
H7 -1.1427 -0.8162 1.2935   1.0646 -1.3585 -0.8162
H8 -1.1427 -0.8162 -1.2935   -1.4795 -0.8889 -0.8162
H9 0.4504 -0.6781 2.0695   2.1169 0.0672 -0.6781
H10 0.4504 -0.6781 -2.0695   -1.9533 0.8186 -0.6781
H11 0.7952 1.5057 1.1559   1.2810 0.5721 1.5057
H12 0.7952 1.5057 -1.1559   -0.9923 0.9918 1.5057
H13 -0.9652 1.5410 1.1942   0.9992 -1.1659 1.5410
H14 -0.9652 1.5410 -1.1942   -1.3496 -0.7323 1.5410
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
N1 1.0136 1.4563 1.4563 2.3329 2.3329 2.1379 2.1379 2.1114 2.1114 2.8506 2.8506 3.2547 3.2547
H2 1.0136 2.0707 2.0707 3.2575 3.2575 2.4195 2.4195 2.5093 2.5093 3.7994 3.7994 4.0826 4.0826
C3 1.4563 2.0707 2.3026 1.5334 2.4314 1.1050 2.6791 1.0929 3.2748 2.1686 3.1664 2.1861 3.2060
C4 1.4563 2.0707 2.3026 2.4314 1.5334 2.6791 1.1050 3.2748 1.0929 3.1664 2.1686 3.2060 2.1861
C5 2.3329 3.2575 1.5334 2.4314 1.5464 2.1714 2.9522 2.2057 3.3564 1.0919 2.1834 1.0921 2.2104
C6 2.3329 3.2575 2.4314 1.5334 1.5464 2.9522 2.1714 3.3564 2.2057 2.1834 1.0919 2.2104 1.0921
H7 2.1379 2.4195 1.1050 2.6791 2.1714 2.9522 2.5871 1.7774 3.7238 3.0275 3.8918 2.3659 3.4317
H8 2.1379 2.4195 2.6791 1.1050 2.9522 2.1714 2.5871 3.7238 1.7774 3.8918 3.0275 3.4317 2.3659
H9 2.1114 2.5093 1.0929 3.2748 2.2057 3.3564 1.7774 3.7238 4.1390 2.3922 3.9104 2.7738 4.1929
H10 2.1114 2.5093 3.2748 1.0929 3.3564 2.2057 3.7238 1.7774 4.1390 3.9104 2.3922 4.1929 2.7738
H11 2.8506 3.7994 2.1686 3.1664 1.0919 2.1834 3.0275 3.8918 2.3922 3.9104 2.3118 1.7611 2.9365
H12 2.8506 3.7994 3.1664 2.1686 2.1834 1.0919 3.8918 3.0275 3.9104 2.3922 2.3118 2.9365 1.7611
H13 3.2547 4.0826 2.1861 3.2060 1.0921 2.2104 2.3659 3.4317 2.7738 4.1929 1.7611 2.9365 2.3885
H14 3.2547 4.0826 3.2060 2.1861 2.2104 1.0921 3.4317 2.3659 4.1929 2.7738 2.9365 1.7611 2.3885
Maximum atom distance is 4.1929Å 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 102.554 N1 C4 C6 102.554
C3 N1 C4 104.477 C3 C5 C6 104.275
C4 C6 C5 104.275
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 112.445 N1 C3 H9 111.040
N1 C4 H8 112.445 N1 C4 H10 111.040
H2 N1 C3 112.716 H2 N1 C4 112.716
C3 C5 H11 110.258 C3 C5 H13 111.645
C4 C6 H12 110.258 C4 C6 H14 111.645
C5 C3 H7 109.712 C5 C3 H9 113.182
C5 C6 H12 110.517 C5 C6 H14 112.678
C6 C4 H8 109.712 C6 C4 H10 113.182
C6 C5 H11 110.517 C6 C5 H13 112.678
H7 C3 H9 107.932 H8 C4 H10 107.932
H11 C5 H13 107.492 H12 C6 H14 107.492

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