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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/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.5387 -1.0995 0.0000   0.0972 0.5299 -1.0995
H2 0.4368 -2.1185 0.0000   0.0788 0.4296 -2.1185
C3 -0.1033 -0.4709 1.1627   1.1250 -0.3115 -0.4709
C4 -0.1033 -0.4709 -1.1627   -1.1623 0.1082 -0.4709
C5 -0.1033 1.0270 0.7800   0.7486 -0.2424 1.0270
C6 -0.1033 1.0270 -0.7800   -0.7859 0.0391 1.0270
H7 -1.1533 -0.8183 1.3143   1.0845 -1.3716 -0.8183
H8 -1.1533 -0.8183 -1.3143   -1.5009 -0.8972 -0.8183
H9 0.4614 -0.6848 2.0856   2.1347 0.0773 -0.6848
H10 0.4614 -0.6848 -2.0856   -1.9681 0.8302 -0.6848
H11 0.8024 1.5212 1.1662   1.2919 0.5788 1.5212
H12 0.8024 1.5212 -1.1662   -1.0022 0.9998 1.5212
H13 -0.9744 1.5523 1.2037   1.0081 -1.1757 1.5523
H14 -0.9744 1.5523 -1.2037   -1.3598 -0.7411 1.5523
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
N1 1.0241 1.4695 1.4695 2.3543 2.3543 2.1609 2.1609 2.1279 2.1279 2.8805 2.8805 3.2818 3.2818
H2 1.0241 2.0876 2.0876 3.2855 3.2855 2.4385 2.4385 2.5310 2.5310 3.8394 3.8394 4.1127 4.1127
C3 1.4695 2.0876 2.3254 1.5460 2.4531 1.1163 2.7127 1.1029 3.3040 2.1883 3.1957 2.2031 3.2329
C4 1.4695 2.0876 2.3254 2.4531 1.5460 2.7127 1.1163 3.3040 1.1029 3.1957 2.1883 3.2329 2.2031
C5 2.3543 3.2855 1.5460 2.4531 1.5600 2.1893 2.9822 2.2258 3.3855 1.1017 2.2028 1.1019 2.2293
C6 2.3543 3.2855 2.4531 1.5460 1.5600 2.9822 2.1893 3.3855 2.2258 2.2028 1.1017 2.2293 1.1019
H7 2.1609 2.4385 1.1163 2.7127 2.1893 2.9822 2.6286 1.7945 3.7662 3.0529 3.9308 2.3799 3.4629
H8 2.1609 2.4385 2.7127 1.1163 2.9822 2.1893 2.6286 3.7662 1.7945 3.9308 3.0529 3.4629 2.3799
H9 2.1279 2.5310 1.1029 3.3040 2.2258 3.3855 1.7945 3.7662 4.1713 2.4142 3.9443 2.8007 4.2292
H10 2.1279 2.5310 3.3040 1.1029 3.3855 2.2258 3.7662 1.7945 4.1713 3.9443 2.4142 4.2292 2.8007
H11 2.8805 3.8394 2.1883 3.1957 1.1017 2.2028 3.0529 3.9308 2.4142 3.9443 2.3324 1.7775 2.9622
H12 2.8805 3.8394 3.1957 2.1883 2.2028 1.1017 3.9308 3.0529 3.9443 2.4142 2.3324 2.9622 1.7775
H13 3.2818 4.1127 2.2031 3.2329 1.1019 2.2293 2.3799 3.4629 2.8007 4.2292 1.7775 2.9622 2.4074
H14 3.2818 4.1127 3.2329 2.2031 2.2293 1.1019 3.4629 2.3799 4.2292 2.8007 2.9622 1.7775 2.4074
Maximum atom distance is 4.2292Å 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 102.626 N1 C4 C6 102.626
C3 N1 C4 104.606 C3 C5 C6 104.332
C4 C6 C5 104.332
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 112.662 N1 C3 H9 110.819
N1 C4 H8 112.662 N1 C4 H10 110.819
H2 N1 C3 112.466 H2 N1 C4 112.466
C3 C5 H11 110.354 C3 C5 H13 111.509
C4 C6 H12 110.354 C4 C6 H14 111.509
C5 C3 H7 109.581 C5 C3 H9 113.271
C5 C6 H12 110.519 C5 C6 H14 112.614
C6 C4 H8 109.581 C6 C4 H10 113.271
C6 C5 H11 110.519 C6 C5 H13 112.614
H7 C3 H9 107.915 H8 C4 H10 107.915
H11 C5 H13 107.539 H12 C6 H14 107.539

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