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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

B3LYP/CEP-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.5468 -1.1100 0.0000   -0.1862 -1.0943 0.5468
H2 0.3962 -2.1235 0.0000   -0.3562 -2.0934 0.3962
C3 -0.1044 -0.4742 1.1691   1.0730 -0.6636 -0.1044
C4 -0.1044 -0.4742 -1.1691   -1.2321 -0.2714 -0.1044
C5 -0.1044 1.0353 0.7853   0.9478 0.8889 -0.1044
C6 -0.1044 1.0353 -0.7853   -0.6005 1.1523 -0.1044
H7 -1.1508 -0.8243 1.3212   1.1642 -1.0343 -1.1508
H8 -1.1508 -0.8243 -1.3212   -1.4407 -0.5910 -1.1508
H9 0.4621 -0.6819 2.0926   1.9486 -1.0233 0.4621
H10 0.4621 -0.6819 -2.0926   -2.1774 -0.3213 0.4621
H11 0.8047 1.5255 1.1683   1.4076 1.3079 0.8047
H12 0.8047 1.5255 -1.1683   -0.8959 1.6999 0.8047
H13 -0.9750 1.5610 1.2103   1.4550 1.3359 -0.9750
H14 -0.9750 1.5610 -1.2103   -0.9313 1.7419 -0.9750
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
N1 1.0246 1.4816 1.4816 2.3755 2.3755 2.1700 2.1700 2.1376 2.1376 2.8944 2.8944 3.3038 3.3038
H2 1.0246 2.0827 2.0827 3.2932 3.2932 2.4138 2.4138 2.5419 2.5419 3.8532 3.8532 4.1134 4.1134
C3 1.4816 2.0827 2.3383 1.5575 2.4695 1.1138 2.7238 1.1031 3.3171 2.1967 3.2077 2.2140 3.2499
C4 1.4816 2.0827 2.3383 2.4695 1.5575 2.7238 1.1138 3.3171 1.1031 3.2077 2.1967 3.2499 2.2140
C5 2.3755 3.2932 1.5575 2.4695 1.5706 2.2000 2.9984 2.2313 3.3989 1.1016 2.2099 1.1023 2.2398
C6 2.3755 3.2932 2.4695 1.5575 1.5706 2.9984 2.2000 3.3989 2.2313 2.2099 1.1016 2.2398 1.1023
H7 2.1700 2.4138 1.1138 2.7238 2.2000 2.9984 2.6423 1.7936 3.7783 3.0609 3.9425 2.3944 3.4827
H8 2.1700 2.4138 2.7238 1.1138 2.9984 2.2000 2.6423 3.7783 1.7936 3.9425 3.0609 3.4827 2.3944
H9 2.1376 2.5419 1.1031 3.3171 2.2313 3.3989 1.7936 3.7783 4.1853 2.4176 3.9527 2.8062 4.2433
H10 2.1376 2.5419 3.3171 1.1031 3.3989 2.2313 3.7783 1.7936 4.1853 3.9527 2.4176 4.2433 2.8062
H11 2.8944 3.8532 2.1967 3.2077 1.1016 2.2099 3.0609 3.9425 2.4176 3.9527 2.3366 1.7806 2.9709
H12 2.8944 3.8532 3.2077 2.1967 2.2099 1.1016 3.9425 3.0609 3.9527 2.4176 2.3366 2.9709 1.7806
H13 3.3038 4.1134 2.2140 3.2499 1.1023 2.2398 2.3944 3.4827 2.8062 4.2433 1.7806 2.9709 2.4206
H14 3.3038 4.1134 3.2499 2.2140 2.2398 1.1023 3.4827 2.3944 4.2433 2.8062 2.9709 1.7806 2.4206
Maximum atom distance is 4.2433Å 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 102.792 N1 C4 C6 102.792
C3 N1 C4 104.202 C3 C5 C6 104.267
C4 C6 C5 104.267
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 112.687 N1 C3 H9 110.734
N1 C4 H8 112.687 N1 C4 H10 110.734
H2 N1 C3 111.090 H2 N1 C4 111.090
C3 C5 H11 110.221 C3 C5 H13 111.546
C4 C6 H12 110.221 C4 C6 H14 111.546
C5 C3 H7 109.773 C5 C3 H9 112.881
C5 C6 H12 110.345 C5 C6 H14 112.678
C6 C4 H8 109.773 C6 C4 H10 112.881
C6 C5 H11 110.345 C6 C5 H13 112.678
H7 C3 H9 108.000 H8 C4 H10 108.000
H11 C5 H13 107.789 H12 C6 H14 107.789

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