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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/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.5530 -1.0925 0.0000   -0.1844 -1.0768 0.5530
H2 0.4181 -2.0988 0.0000   -0.3542 -2.0687 0.4181
C3 -0.1055 -0.4710 1.1545   1.0584 -0.6591 -0.1055
C4 -0.1055 -0.4710 -1.1545   -1.2174 -0.2694 -0.1055
C5 -0.1055 1.0239 0.7779   0.9395 0.8779 -0.1055
C6 -0.1055 1.0239 -0.7779   -0.5939 1.1405 -0.1055
H7 -1.1470 -0.8209 1.2830   1.1261 -1.0256 -1.1470
H8 -1.1470 -0.8209 -1.2830   -1.4032 -0.5925 -1.1470
H9 0.4433 -0.6782 2.0795   1.9352 -1.0194 0.4433
H10 0.4433 -0.6782 -2.0795   -2.1641 -0.3175 0.4433
H11 0.7975 1.5100 1.1608   1.3990 1.2924 0.7975
H12 0.7975 1.5100 -1.1608   -0.8893 1.6842 0.7975
H13 -0.9721 1.5448 1.1980   1.4415 1.3204 -0.9721
H14 -0.9721 1.5448 -1.1980   -0.9201 1.7249 -0.9721
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
N1 1.0153 1.4672 1.4672 2.3490 2.3490 2.1470 2.1470 2.1232 2.1232 2.8601 2.8601 3.2736 3.2736
H2 1.0153 2.0632 2.0632 3.2604 3.2604 2.3935 2.3935 2.5185 2.5185 3.8098 3.8098 4.0797 4.0797
C3 1.4672 2.0632 2.3090 1.5416 2.4431 1.1062 2.6737 1.0953 3.2867 2.1771 3.1781 2.1946 3.2169
C4 1.4672 2.0632 2.3090 2.4431 1.5416 2.6737 1.1062 3.2867 1.0953 3.1781 2.1771 3.2169 2.1946
C5 2.3490 3.2604 1.5416 2.4431 1.5557 2.1778 2.9555 2.2118 3.3708 1.0947 2.1932 1.0949 2.2196
C6 2.3490 3.2604 2.4431 1.5416 1.5557 2.9555 2.1778 3.3708 2.2118 2.1932 1.0947 2.2196 1.0949
H7 2.1470 2.3935 1.1062 2.6737 2.1778 2.9555 2.5660 1.7843 3.7223 3.0379 3.8969 2.3737 3.4326
H8 2.1470 2.3935 2.6737 1.1062 2.9555 2.1778 2.5660 3.7223 1.7843 3.8969 3.0379 3.4326 2.3737
H9 2.1232 2.5185 1.0953 3.2867 2.2118 3.3708 1.7843 3.7223 4.1590 2.3995 3.9259 2.7788 4.2056
H10 2.1232 2.5185 3.2867 1.0953 3.3708 2.2118 3.7223 1.7843 4.1590 3.9259 2.3995 4.2056 2.7788
H11 2.8601 3.8098 2.1771 3.1781 1.0947 2.1932 3.0379 3.8969 2.3995 3.9259 2.3216 1.7704 2.9490
H12 2.8601 3.8098 3.1781 2.1771 2.1932 1.0947 3.8969 3.0379 3.9259 2.3995 2.3216 2.9490 1.7704
H13 3.2736 4.0797 2.1946 3.2169 1.0949 2.2196 2.3737 3.4326 2.7788 4.2056 1.7704 2.9490 2.3960
H14 3.2736 4.0797 3.2169 2.1946 2.2196 1.0949 3.4326 2.3737 4.2056 2.7788 2.9490 1.7704 2.3960
Maximum atom distance is 4.2056Å 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 102.621 N1 C4 C6 102.621
C3 N1 C4 103.787 C3 C5 C6 104.141
C4 C6 C5 104.141
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 112.334 N1 C3 H9 111.072
N1 C4 H8 112.334 N1 C4 H10 111.072
H2 N1 C3 111.114 H2 N1 C4 111.114
C3 C5 H11 110.189 C3 C5 H13 111.568
C4 C6 H12 110.189 C4 C6 H14 111.568
C5 C3 H7 109.579 C5 C3 H9 112.939
C5 C6 H12 110.474 C5 C6 H14 112.563
C6 C4 H8 109.579 C6 C4 H10 112.939
C6 C5 H11 110.474 C6 C5 H13 112.563
H7 C3 H9 108.286 H8 C4 H10 108.286
H11 C5 H13 107.904 H12 C6 H14 107.904

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