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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

MP2/3-21G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0858 -1.2076 -0.3057   -0.2844 0.1411 -1.2076
H2 0.2035 -2.1677 0.0322   0.0695 0.1940 -2.1677
C3 1.2563 -0.3264 0.0545   0.2873 1.2242 -0.3264
C4 -1.1316 -0.5323 0.2489   0.0340 -1.1582 -0.5323
C5 0.6483 1.1251 0.0863   0.2054 0.6209 1.1251
C6 -0.8773 0.9263 -0.2007   -0.3604 -0.8246 0.9263
H7 1.6857 -0.5638 1.0403   1.3358 1.4627 -0.5638
H8 -1.2067 -0.5752 1.3498   1.1017 -1.4368 -0.5752
H9 2.0393 -0.4272 -0.7025   -0.3108 2.1344 -0.4272
H10 -2.0367 -0.9605 -0.1911   -0.5668 -1.9656 -0.9605
H11 1.1159 1.7775 -0.6556   -0.4365 1.2184 1.7775
H12 -1.0653 0.9961 -1.2753   -1.4513 -0.8094 0.9961
H13 0.7900 1.5667 1.0776   1.2058 0.5757 1.5667
H14 -1.4999 1.6515 0.3308   0.0459 -1.5352 1.6515
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
N1 1.0246 1.5088 1.4985 2.4313 2.3435 2.1877 2.1934 2.1407 2.1398 3.1771 2.6686 3.1790 3.3307
H2 1.0246 2.1211 2.1222 3.3231 3.2856 2.4053 2.5022 2.6342 2.5545 4.1073 3.6509 3.9221 4.1924
C3 1.5088 2.1211 2.4047 1.5740 2.4873 1.1012 2.7939 1.0937 3.3625 2.2249 2.9845 2.2018 3.4036
C4 1.4985 2.1222 2.4047 2.4375 1.5474 2.9266 1.1043 3.3122 1.0936 3.3474 2.1596 2.9640 2.2161
C5 2.4313 3.3231 1.5740 2.4375 1.5650 2.1997 2.8157 2.2286 3.4111 1.0931 2.1925 1.0944 2.2252
C6 2.3435 3.2856 2.4873 1.5474 1.5650 3.2140 2.1833 3.2543 2.2146 2.2146 1.0932 2.1963 1.0936
H7 2.1877 2.4053 1.1012 2.9266 2.1997 3.2140 2.9090 1.7836 3.9408 2.9466 3.9197 2.3115 3.9445
H8 2.1934 2.5022 2.7939 1.1043 2.8157 2.1833 2.9090 3.8432 1.7922 3.8667 3.0627 2.9408 2.4662
H9 2.1407 2.6342 1.0937 3.3122 2.2286 3.2543 1.7836 3.8432 4.1424 2.3907 3.4630 2.9505 4.2325
H10 2.1398 2.5545 3.3625 1.0936 3.4111 2.2146 3.9408 1.7922 4.1424 4.2014 2.4388 3.9983 2.7172
H11 3.1771 4.1073 2.2249 3.3474 1.0931 2.2146 2.9466 3.8667 2.3907 4.2014 2.3984 1.7761 2.7984
H12 2.6686 3.6509 2.9845 2.1596 2.1925 1.0932 3.9197 3.0627 3.4630 2.4388 2.3984 3.0503 1.7883
H13 3.1790 3.9221 2.2018 2.9640 1.0944 2.1963 2.3115 2.9408 2.9505 3.9983 1.7761 3.0503 2.4100
H14 3.3307 4.1924 3.4036 2.2161 2.2252 1.0936 3.9445 2.4662 4.2325 2.7172 2.7984 1.7883 2.4100
Maximum atom distance is 4.2325Å 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 104.106 N1 C4 C6 100.586
C3 N1 C4 106.186 C3 C5 C6 104.817
C4 C6 C5 103.101
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 112.976 N1 C3 H9 109.652
N1 C4 H8 113.995 N1 C4 H10 110.303
H2 N1 C3 112.296 H2 N1 C4 113.176
C3 C5 H11 111.802 C3 C5 H13 109.904
C4 C6 H12 108.512 C4 C6 H14 112.974
C5 C3 H7 109.351 C5 C3 H9 112.059
C5 C6 H12 109.868 C5 C6 H14 112.434
C6 C4 H8 109.717 C6 C4 H10 112.844
C6 C5 H11 111.615 C6 C5 H13 110.095
H7 C3 H9 108.696 H8 C4 H10 109.248
H11 C5 H13 108.575 H12 C6 H14 109.723

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