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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

B3LYPultrafine/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.5153 -1.1053 0.0000   0.0895 0.5074 -1.1053
H2 0.4031 -2.1105 0.0000   0.0700 0.3970 -2.1105
C3 -0.0986 -0.4668 1.1631   1.1283 -0.2991 -0.4668
C4 -0.0986 -0.4668 -1.1631   -1.1626 0.1049 -0.4668
C5 -0.0986 1.0234 0.7769   0.7480 -0.2321 1.0234
C6 -0.0986 1.0234 -0.7769   -0.7823 0.0378 1.0234
H7 -1.1329 -0.8039 1.3379   1.1208 -1.3480 -0.8039
H8 -1.1329 -0.8039 -1.3379   -1.5143 -0.8833 -0.8039
H9 0.4735 -0.6694 2.0692   2.1199 0.1069 -0.6694
H10 0.4735 -0.6694 -2.0692   -1.9555 0.8256 -0.6694
H11 0.7967 1.5125 1.1576   1.2784 0.5835 1.5125
H12 0.7967 1.5125 -1.1576   -1.0017 0.9856 1.5125
H13 -0.9587 1.5450 1.1945   1.0099 -1.1515 1.5450
H14 -0.9587 1.5450 -1.1945   -1.3428 -0.7367 1.5450
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
N1 1.0114 1.4620 1.4620 2.3477 2.3477 2.1441 2.1441 2.1150 2.1150 2.8762 2.8762 3.2594 3.2594
H2 1.0114 2.0752 2.0752 3.2675 3.2675 2.4200 2.4200 2.5225 2.5225 3.8238 3.8238 4.0797 4.0797
C3 1.4620 2.0752 2.3262 1.5394 2.4463 1.1017 2.7273 1.0905 3.2888 2.1724 3.1789 2.1881 3.2164
C4 1.4620 2.0752 2.3262 2.4463 1.5394 2.7273 1.1017 3.2888 1.0905 3.1789 2.1724 3.2164 2.1881
C5 2.3477 3.2675 1.5394 2.4463 1.5539 2.1733 2.9801 2.2051 3.3605 1.0889 2.1871 1.0891 2.2132
C6 2.3477 3.2675 2.4463 1.5394 1.5539 2.9801 2.1733 3.3605 2.2051 2.1871 1.0889 2.2132 1.0891
H7 2.1441 2.4200 1.1017 2.7273 2.1733 2.9801 2.6758 1.7700 3.7691 3.0201 3.9136 2.3597 3.4584
H8 2.1441 2.4200 2.7273 1.1017 2.9801 2.1733 2.6758 3.7691 1.7700 3.9136 3.0201 3.4584 2.3597
H9 2.1150 2.5225 1.0905 3.2888 2.2051 3.3605 1.7700 3.7691 4.1383 2.3867 3.9087 2.7784 4.1960
H10 2.1150 2.5225 3.2888 1.0905 3.3605 2.2051 3.7691 1.7700 4.1383 3.9087 2.3867 4.1960 2.7784
H11 2.8762 3.8238 2.1724 3.1789 1.0889 2.1871 3.0201 3.9136 2.3867 3.9087 2.3153 1.7560 2.9351
H12 2.8762 3.8238 3.1789 2.1724 2.1871 1.0889 3.9136 3.0201 3.9087 2.3867 2.3153 2.9351 1.7560
H13 3.2594 4.0797 2.1881 3.2164 1.0891 2.2132 2.3597 3.4584 2.7784 4.1960 1.7560 2.9351 2.3890
H14 3.2594 4.0797 3.2164 2.1881 2.2132 1.0891 3.4584 2.3597 4.1960 2.7784 2.9351 1.7560 2.3890
Maximum atom distance is 4.1960Å 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 102.898 N1 C4 C6 102.898
C3 N1 C4 105.418 C3 C5 C6 104.528
C4 C6 C5 104.528
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 112.753 N1 C3 H9 111.073
N1 C4 H8 112.753 N1 C4 H10 111.073
H2 N1 C3 112.798 H2 N1 C4 112.798
C3 C5 H11 110.311 C3 C5 H13 111.558
C4 C6 H12 110.311 C4 C6 H14 111.558
C5 C3 H7 109.632 C5 C3 H9 112.847
C5 C6 H12 110.464 C5 C6 H14 112.545
C6 C4 H8 109.632 C6 C4 H10 112.847
C6 C5 H11 110.464 C6 C5 H13 112.545
H7 C3 H9 107.686 H8 C4 H10 107.686
H11 C5 H13 107.464 H12 C6 H14 107.464

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