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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

B3PW91/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.5236 -1.0972 0.0000   0.0931 0.5152 -1.0972
H2 0.4066 -2.1020 0.0000   0.0723 0.4001 -2.1020
C3 -0.1000 -0.4657 1.1554   1.1192 -0.3039 -0.4657
C4 -0.1000 -0.4657 -1.1554   -1.1548 0.1070 -0.4657
C5 -0.1000 1.0191 0.7734   0.7433 -0.2360 1.0191
C6 -0.1000 1.0191 -0.7734   -0.7788 0.0391 1.0191
H7 -1.1360 -0.8077 1.3192   1.0961 -1.3524 -0.8077
H8 -1.1360 -0.8077 -1.3192   -1.5001 -0.8833 -0.8077
H9 0.4652 -0.6718 2.0664   2.1162 0.0903 -0.6718
H10 0.4652 -0.6718 -2.0664   -1.9508 0.8252 -0.6718
H11 0.7959 1.5091 1.1551   1.2782 0.5778 1.5091
H12 0.7959 1.5091 -1.1551   -0.9952 0.9886 1.5091
H13 -0.9606 1.5412 1.1923   1.0025 -1.1573 1.5412
H14 -0.9606 1.5412 -1.1923   -1.3441 -0.7333 1.5412
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
N1 1.0117 1.4570 1.4570 2.3379 2.3379 2.1396 2.1396 2.1106 2.1106 2.8637 2.8637 3.2535 3.2535
H2 1.0117 2.0663 2.0663 3.2552 3.2552 2.4073 2.4073 2.5138 2.5138 3.8113 3.8113 4.0699 4.0699
C3 1.4570 2.0663 2.3109 1.5332 2.4341 1.1031 2.7044 1.0917 3.2776 2.1685 3.1687 2.1839 3.2063
C4 1.4570 2.0663 2.3109 2.4341 1.5332 2.7044 1.1031 3.2776 1.0917 3.1687 2.1685 3.2063 2.1839
C5 2.3379 3.2552 1.5332 2.4341 1.5468 2.1698 2.9646 2.2024 3.3531 1.0901 2.1821 1.0903 2.2084
C6 2.3379 3.2552 2.4341 1.5332 1.5468 2.9646 2.1698 3.3531 2.2024 2.1821 1.0901 2.2084 1.0903
H7 2.1396 2.4073 1.1031 2.7044 2.1698 2.9646 2.6383 1.7721 3.7476 3.0210 3.9014 2.3588 3.4432
H8 2.1396 2.4073 2.7044 1.1031 2.9646 2.1698 2.6383 3.7476 1.7721 3.9014 3.0210 3.4432 2.3588
H9 2.1106 2.5138 1.0917 3.2776 2.2024 3.3531 1.7721 3.7476 4.1329 2.3867 3.9043 2.7738 4.1892
H10 2.1106 2.5138 3.2776 1.0917 3.3531 2.2024 3.7476 1.7721 4.1329 3.9043 2.3867 4.1892 2.7738
H11 2.8637 3.8113 2.1685 3.1687 1.0901 2.1821 3.0210 3.9014 2.3867 3.9043 2.3102 1.7571 2.9320
H12 2.8637 3.8113 3.1687 2.1685 2.1821 1.0901 3.9014 3.0210 3.9043 2.3867 2.3102 2.9320 1.7571
H13 3.2535 4.0699 2.1839 3.2063 1.0903 2.2084 2.3588 3.4432 2.7738 4.1892 1.7571 2.9320 2.3847
H14 3.2535 4.0699 3.2063 2.1839 2.2084 1.0903 3.4432 2.3588 4.1892 2.7738 2.9320 1.7571 2.3847
Maximum atom distance is 4.1892Å 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 102.834 N1 C4 C6 102.834
C3 N1 C4 104.942 C3 C5 C6 104.430
C4 C6 C5 104.430
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 112.661 N1 C3 H9 110.997
N1 C4 H8 112.661 N1 C4 H10 110.997
H2 N1 C3 112.398 H2 N1 C4 112.398
C3 C5 H11 110.366 C3 C5 H13 111.593
C4 C6 H12 110.366 C4 C6 H14 111.593
C5 C3 H7 109.708 C5 C3 H9 113.004
C5 C6 H12 110.497 C5 C6 H14 112.599
C6 C4 H8 109.708 C6 C4 H10 113.004
C6 C5 H11 110.497 C6 C5 H13 112.599
H7 C3 H9 107.686 H8 C4 H10 107.686
H11 C5 H13 107.390 H12 C6 H14 107.390

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