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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

BLYP/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.5396 -1.1100 0.0000   0.0943 0.5313 -1.1100
H2 0.4003 -2.1245 0.0000   0.0699 0.3942 -2.1245
C3 -0.1029 -0.4718 1.1710   1.1350 -0.3059 -0.4718
C4 -0.1029 -0.4718 -1.1710   -1.1709 0.1032 -0.4718
C5 -0.1029 1.0323 0.7842   0.7542 -0.2383 1.0323
C6 -0.1029 1.0323 -0.7842   -0.7901 0.0356 1.0323
H7 -1.1480 -0.8186 1.3334   1.1124 -1.3632 -0.8186
H8 -1.1480 -0.8186 -1.3334   -1.5135 -0.8974 -0.8186
H9 0.4664 -0.6819 2.0884   2.1378 0.0945 -0.6819
H10 0.4664 -0.6819 -2.0884   -1.9749 0.8240 -0.6819
H11 0.7990 1.5275 1.1691   1.2907 0.5825 1.5275
H12 0.7990 1.5275 -1.1691   -1.0115 0.9909 1.5275
H13 -0.9712 1.5572 1.2062   1.0180 -1.1670 1.5572
H14 -0.9712 1.5572 -1.2062   -1.3573 -0.7456 1.5572
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
N1 1.0241 1.4803 1.4803 2.3701 2.3701 2.1705 2.1705 2.1331 2.1331 2.8966 2.8966 3.2941 3.2941
H2 1.0241 2.0871 2.0871 3.2915 3.2915 2.4250 2.4250 2.5391 2.5391 3.8552 3.8552 4.1099 4.1099
C3 1.4803 2.0871 2.3419 1.5530 2.4668 1.1130 2.7358 1.1000 3.3154 2.1933 3.2072 2.2072 3.2437
C4 1.4803 2.0871 2.3419 2.4668 1.5530 2.7358 1.1130 3.3154 1.1000 3.2072 2.1933 3.2437 2.2072
C5 2.3701 3.2915 1.5530 2.4668 1.5684 2.1954 3.0004 2.2279 3.3933 1.0985 2.2077 1.0989 2.2341
C6 2.3701 3.2915 2.4668 1.5530 1.5684 3.0004 2.1954 3.3933 2.2279 2.2077 1.0985 2.2341 1.0989
H7 2.1705 2.4250 1.1130 2.7358 2.1954 3.0004 2.6669 1.7874 3.7860 3.0532 3.9443 2.3858 3.4822
H8 2.1705 2.4250 2.7358 1.1130 3.0004 2.1954 2.6669 3.7860 1.7874 3.9443 3.0532 3.4822 2.3858
H9 2.1331 2.5391 1.1000 3.3154 2.2279 3.3933 1.7874 3.7860 4.1769 2.4160 3.9501 2.8033 4.2349
H10 2.1331 2.5391 3.3154 1.1000 3.3933 2.2279 3.7860 1.7874 4.1769 3.9501 2.4160 4.2349 2.8033
H11 2.8966 3.8552 2.1933 3.2072 1.0985 2.2077 3.0532 3.9443 2.4160 3.9501 2.3381 1.7709 2.9625
H12 2.8966 3.8552 3.2072 2.1933 2.2077 1.0985 3.9443 3.0532 3.9501 2.4160 2.3381 2.9625 1.7709
H13 3.2941 4.1099 2.2072 3.2437 1.0989 2.2341 2.3858 3.4822 2.8033 4.2349 1.7709 2.9625 2.4124
H14 3.2941 4.1099 3.2437 2.2072 2.2341 1.0989 3.4822 2.3858 4.2349 2.8033 2.9625 1.7709 2.4124
Maximum atom distance is 4.2349Å 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 102.742 N1 C4 C6 102.742
C3 N1 C4 104.561 C3 C5 C6 104.421
C4 C6 C5 104.421
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 112.871 N1 C3 H9 110.655
N1 C4 H8 112.871 N1 C4 H10 110.655
H2 N1 C3 111.597 H2 N1 C4 111.597
C3 C5 H11 110.445 C3 C5 H13 111.528
C4 C6 H12 110.445 C4 C6 H14 111.528
C5 C3 H7 109.767 C5 C3 H9 113.122
C5 C6 H12 110.508 C5 C6 H14 112.584
C6 C4 H8 109.767 C6 C4 H10 113.122
C6 C5 H11 110.508 C6 C5 H13 112.584
H7 C3 H9 107.738 H8 C4 H10 107.738
H11 C5 H13 107.392 H12 C6 H14 107.392

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