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Geometry for C5H9NO2 (Proline) 1A C1

1910171554
InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 INChIKey=ONIBWKKTOPOVIA-SCSAIBSYSA-N

M06-2X/cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0457 0.1591 0.8105   0.0528 0.1286 0.8155
C2 0.9173 1.2534 0.3200   -0.9474 1.2133 0.3812
C3 1.9869 0.4894 -0.4931   -2.0067 0.4513 -0.4471
C4 1.4528 -0.9428 -0.5636   -1.4338 -0.9612 -0.5810
N5 0.7247 -1.0644 0.6944   -0.6845 -1.1109 0.6615
C6 -1.3468 0.1753 0.0096   1.3414 0.2132 -0.0014
O7 -1.8889 1.1577 -0.4121   1.8496 1.2263 -0.3913
O8 -1.8420 -1.0628 -0.1710   1.8684 -1.0023 -0.2371
H9 -0.3514 0.3229 1.8473   0.3687 0.2606 1.8538
H10 1.3622 1.7682 1.1674   -1.3943 1.6818 1.2540
H11 0.3800 1.9886 -0.2733   -0.4395 1.9860 -0.1897
H12 2.9402 0.5010 0.0312   -2.9523 0.4153 0.0899
H13 2.1394 0.9182 -1.4810   -2.1853 0.9137 -1.4153
H14 2.2435 -1.6888 -0.6249   -2.2041 -1.7266 -0.6610
H15 0.8023 -1.0618 -1.4427   -0.7928 -1.0273 -1.4726
H16 0.1428 -1.8897 0.7369   -0.0792 -1.9203 0.6638
H17 -2.6719 -0.9731 -0.6567   2.6884 -0.8701 -0.7298
Atom - Atom Distances (Å)
  C1 C2 C3 C4 N5 C6 O7 O8 H9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.5380 2.4372 2.3125 1.4505 1.5280 2.4269 2.3839 1.0933 2.1677 2.1686 3.1048 3.2561 3.2734 2.6994 2.0587 3.2143
C2 1.5380 1.5456 2.4271 2.3558 2.5268 2.9017 3.6359 2.1927 1.0868 1.0867 2.1775 2.2022 3.3628 2.9122 3.2639 4.3352
C3 2.4372 1.5456 1.5301 2.3276 3.3860 3.9338 4.1441 3.3126 2.1870 2.2086 1.0881 1.0877 2.1972 2.1706 3.2518 4.8857
C4 2.3125 2.4271 1.5301 1.4586 3.0686 3.9499 3.3203 3.2665 3.2178 3.1349 2.1566 2.1854 1.0888 1.1001 2.0747 4.1259
N5 1.4505 2.3558 2.3276 1.4586 2.5093 3.6046 2.7086 2.1005 2.9418 3.2212 2.7927 3.2657 2.1064 2.1384 1.0107 3.6565
C6 1.5280 2.5268 3.3860 3.0686 2.5093 1.1987 1.3456 2.0952 3.3491 2.5199 4.2994 3.8636 4.0948 2.8737 2.6480 1.8758
O7 2.4269 2.9017 3.9338 3.9499 3.6046 1.1987 2.2340 2.8576 3.6656 2.4202 4.8937 4.1746 5.0224 3.6374 3.8386 2.2833
O8 2.3839 3.6359 4.1441 3.3203 2.7086 1.3456 2.2340 2.8663 4.4802 3.7760 5.0355 4.6359 4.1581 2.9342 2.3340 0.9658
H9 1.0933 2.1927 3.3126 3.2665 2.1005 2.0952 2.8576 2.8663 2.3425 2.7939 3.7636 4.1995 4.1100 3.7513 2.5245 3.6517
H10 2.1677 1.0868 2.1870 3.2178 2.9418 3.3491 3.6656 4.4802 2.3425 1.7574 2.3210 2.8881 3.9925 3.8904 3.8798 5.2073
H11 2.1686 1.0867 2.2086 3.1349 3.2212 2.5199 2.4202 3.7760 2.7939 1.7574 2.9766 2.3875 4.1376 3.2941 4.0147 4.2700
H12 3.1048 2.1775 1.0881 2.1566 2.7927 4.2994 4.8937 5.0355 3.7636 2.3210 2.9766 1.7613 2.3898 3.0308 3.7469 5.8431
H13 3.2561 2.2022 1.0877 2.1854 3.2657 3.8636 4.1746 4.6359 4.1995 2.8881 2.3875 1.7613 2.7459 2.3895 4.0975 5.2350
H14 3.2734 3.3628 2.1972 1.0888 2.1064 4.0948 5.0224 4.1581 4.1100 3.9925 4.1376 2.3898 2.7459 1.7718 2.5115 4.9673
H15 2.6994 2.9122 2.1706 1.1001 2.1384 2.8737 3.6374 2.9342 3.7513 3.8904 3.2941 3.0308 2.3895 1.7718 2.4230 3.5631
H16 2.0587 3.2639 3.2518 2.0747 1.0107 2.6480 3.8386 2.3340 2.5245 3.8798 4.0147 3.7469 4.0975 2.5115 2.4230 3.2718
H17 3.2143 4.3352 4.8857 4.1259 3.6565 1.8758 2.2833 0.9658 3.6517 5.2073 4.2700 5.8431 5.2350 4.9673 3.5631 3.2718
Maximum atom distance is 5.8431Å between atoms H12 and H17.
picture of Proline
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 104.438 C1 N5 C4 105.298
C1 C6 O7 125.325 C1 C6 O8 111.961
C2 C1 N5 104.013 C2 C1 C6 111.002
C2 C3 C4 104.202 C3 C4 N5 102.275
N5 C1 C6 114.785 O7 C6 O8 122.712
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 110.161 C1 C2 H11 110.236
C1 N5 H16 112.312 C2 C1 H9 111.770
C2 C3 H12 110.334 C2 C3 H13 112.331
C3 C2 H10 111.167 C3 C2 H11 112.914
C3 C4 H14 112.981 C3 C4 H15 110.154
C4 C3 H12 109.758 C4 C3 H13 112.091
C4 N5 H16 113.069 N5 C1 H9 110.541
N5 C4 H14 110.724 N5 C4 H15 112.639
C6 C1 H9 104.917 C6 O8 H17 107.357
H10 C2 H11 107.914 H12 C3 H13 108.099
H14 C4 H15 108.080

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