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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

QCISD/3-21G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0337 -1.1942 -0.3553   -0.3431 0.0981 -1.1942
H2 0.0855 -2.1824 -0.0798   -0.0629 0.0986 -2.1824
C3 1.2196 -0.4038 0.1328   0.3537 1.1747 -0.4038
C4 -1.1593 -0.4909 0.2277   0.0118 -1.1814 -0.4909
C5 0.7333 1.0874 0.0017   0.1358 0.7206 1.0874
C6 -0.8377 0.9921 -0.1270   -0.2782 -0.8003 0.9921
H7 1.4682 -0.6140 1.1908   1.4393 1.2256 -0.6140
H8 -1.2399 -0.6026 1.3274   1.0781 -1.4618 -0.6026
H9 2.0990 -0.6143 -0.4888   -0.0965 2.1530 -0.6143
H10 -2.0849 -0.8478 -0.2412   -0.6186 -2.0056 -0.8478
H11 1.1642 1.5626 -0.8880   -0.6600 1.3070 1.5626
H12 -1.1360 1.1830 -1.1653   -1.3535 -0.9037 1.1830
H13 1.0274 1.6669 0.8864   1.0594 0.8479 1.6669
H14 -1.3541 1.6991 0.5344   0.2777 -1.4291 1.6991
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
N1 1.0272 1.5064 1.5026 2.4130 2.3646 2.1874 2.1916 2.1494 2.1497 3.0269 2.7704 3.2734 3.3300
H2 1.0272 2.1201 2.1225 3.3343 3.3064 2.4467 2.4965 2.5847 2.5529 3.9802 3.7411 4.0789 4.1852
C3 1.5064 2.1201 2.3824 1.5739 2.4997 1.1069 2.7414 1.0974 3.3551 2.2163 3.1228 2.2119 3.3478
C4 1.5026 2.1225 2.3824 2.4746 1.5584 2.8012 1.1083 3.3385 1.0973 3.2955 2.1778 3.1419 2.2199
C5 2.4130 3.3343 1.5739 2.4746 1.5792 2.2020 2.9167 2.2364 3.4273 1.0968 2.2058 1.0977 2.2395
C6 2.3646 3.3064 2.4997 1.5584 1.5792 3.1038 2.1955 3.3669 2.2258 2.2163 1.0970 2.2273 1.0973
H7 2.1874 2.4467 1.1069 2.8012 2.2020 3.1038 2.7116 1.7942 3.8380 3.0251 3.9449 2.3429 3.7077
H8 2.1916 2.4965 2.7414 1.1083 2.9167 2.1955 2.7116 3.8010 1.7985 3.9212 3.0680 3.2381 2.4371
H9 2.1494 2.5847 1.0974 3.3385 2.2364 3.3669 1.7942 3.8010 4.1978 2.4026 3.7621 2.8711 4.2806
H10 2.1497 2.5529 3.3551 1.0973 3.4273 2.2258 3.8380 1.7985 4.1978 4.0970 2.4246 4.1571 2.7609
H11 3.0269 3.9802 2.2163 3.2955 1.0968 2.2163 3.0251 3.9212 2.4026 4.0970 2.3478 1.7827 2.8955
H12 2.7704 3.7411 3.1228 2.1778 2.2058 1.0970 3.9449 3.0680 3.7621 2.4246 2.3478 3.0206 1.7897
H13 3.2734 4.0789 2.2119 3.1419 1.0977 2.2273 2.3429 3.2381 2.8711 4.1571 1.7827 3.0206 2.4076
H14 3.3300 4.1852 3.3478 2.2199 2.2395 1.0973 3.7077 2.4371 4.2806 2.7609 2.8955 1.7897 2.4076
Maximum atom distance is 4.2806Å 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 103.113 N1 C4 C6 101.144
C3 N1 C4 104.698 C3 C5 C6 104.894
C4 C6 C5 104.130
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 112.760 N1 C3 H9 110.286
N1 C4 H8 113.299 N1 C4 H10 110.587
H2 N1 C3 112.220 H2 N1 C4 112.724
C3 C5 H11 110.901 C3 C5 H13 110.502
C4 C6 H12 108.959 C4 C6 H14 112.258
C5 C3 H7 109.205 C5 C3 H9 112.467
C5 C6 H12 109.708 C5 C6 H14 112.346
C6 C4 H8 109.683 C6 C4 H10 112.730
C6 C5 H11 110.536 C6 C5 H13 111.350
H7 C3 H9 108.966 H8 C4 H10 109.262
H11 C5 H13 108.646 H12 C6 H14 109.297

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