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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

HF/Def2TZVPP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0541 0.1387 0.7784   0.0611 0.1094 0.7825
C2 0.9225 1.2423 0.3318   -0.9484 1.2047 0.3921
C3 2.0264 0.4964 -0.4505   -2.0439 0.4623 -0.4052
C4 1.5113 -0.9384 -0.5574   -1.4950 -0.9537 -0.5751
N5 0.7134 -1.0791 0.6482   -0.6777 -1.1214 0.6140
C6 -1.3604 0.1722 -0.0126   1.3554 0.2069 -0.0227
O7 -1.8873 1.1499 -0.4168   1.8524 1.2127 -0.3945
O8 -1.9187 -1.0263 -0.1485   1.9413 -0.9708 -0.2128
H9 -0.3674 0.2781 1.8073   0.3846 0.2163 1.8121
H10 1.3341 1.7421 1.1962   -1.3606 1.6596 1.2805
H11 0.4160 1.9847 -0.2634   -0.4685 1.9824 -0.1796
H12 2.9542 0.5118 0.1046   -2.9643 0.4325 0.1615
H13 2.2145 0.9363 -1.4201   -2.2559 0.9350 -1.3543
H14 2.3045 -1.6728 -0.5804   -2.2700 -1.7065 -0.6172
H15 0.9179 -1.0624 -1.4645   -0.9110 -1.0271 -1.4937
H16 0.1506 -1.8995 0.6604   -0.0947 -1.9271 0.5867
H17 -2.7448 -0.9218 -0.5945   2.7585 -0.8281 -0.6646
Atom - Atom Distances (Å)
  C1 C2 C3 C4 N5 C6 O7 O8 H9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.5399 2.4426 2.3227 1.4454 1.5275 2.4107 2.3859 1.0845 2.1616 2.1712 3.1053 3.2583 3.2697 2.7236 2.0518 3.2015
C2 1.5399 1.5449 2.4275 2.3523 2.5447 2.9092 3.6673 2.1842 1.0799 1.0779 2.1710 2.1982 3.3526 2.9221 3.2519 4.3578
C3 2.4426 1.5449 1.5281 2.3267 3.4303 3.9680 4.2394 3.2977 2.1777 2.2008 1.0813 1.0813 2.1908 2.1649 3.2392 4.9796
C4 2.3227 2.4275 1.5281 1.4526 3.1268 3.9914 3.4554 3.2559 3.2079 3.1354 2.1501 2.1802 1.0813 1.0910 2.0635 4.2563
N5 1.4454 2.3523 2.3267 1.4526 2.5106 3.5870 2.7505 2.0865 2.9402 3.2104 2.8014 3.2548 2.0961 2.1227 0.9949 3.6781
C6 1.5275 2.5447 3.4303 3.1268 2.5106 1.1819 1.3291 2.0758 3.3445 2.5502 4.3295 3.9173 4.1423 2.9704 2.6511 1.8580
O7 2.4107 2.9092 3.9680 3.9914 3.5870 1.1819 2.1929 2.8313 3.6509 2.4546 4.9111 4.2281 5.0563 3.7231 3.8226 2.2492
O8 2.3859 3.6673 4.2394 3.4554 2.7505 1.3291 2.1929 2.8165 4.4780 3.8118 5.1161 4.7489 4.2942 3.1272 2.3872 0.9447
H9 1.0845 2.1842 3.2977 3.2559 2.0865 2.0758 2.8313 2.8165 2.3263 2.7953 3.7398 4.1851 4.0799 3.7621 2.5151 3.5862
H10 2.1616 1.0799 2.1777 3.2079 2.9402 3.3445 3.6509 4.4780 2.3263 1.7413 2.3086 2.8756 3.9698 3.8881 3.8664 5.1904
H11 2.1712 1.0779 2.2008 3.1354 3.2104 2.5502 2.4546 3.8118 2.7953 1.7413 2.9576 2.3816 4.1285 3.3135 4.0014 4.3067
H12 3.1053 2.1710 1.0813 2.1501 2.8014 4.3295 4.9111 5.1161 3.7398 2.3086 2.9576 1.7470 2.3798 3.0144 3.7394 5.9180
H13 3.2583 2.1982 1.0813 2.1802 3.2548 3.9173 4.2281 4.7489 4.1851 2.8756 2.3816 1.7470 2.7424 2.3829 4.0780 5.3599
H14 3.2697 3.3526 2.1908 1.0813 2.0961 4.1423 5.0563 4.2942 4.0799 3.9698 4.1285 2.3798 2.7424 1.7541 2.4960 5.1049
H15 2.7236 2.9221 2.1649 1.0910 2.1227 2.9704 3.7231 3.1272 3.7621 3.8881 3.3135 3.0144 2.3829 1.7541 2.4092 3.7673
H16 2.0518 3.2519 3.2392 2.0635 0.9949 2.6511 3.8226 2.3872 2.5151 3.8664 4.0014 3.7394 4.0780 2.4960 2.4092 3.3037
H17 3.2015 4.3578 4.9796 4.2563 3.6781 1.8580 2.2492 0.9447 3.5862 5.1904 4.3067 5.9180 5.3599 5.1049 3.7673 3.3037
Maximum atom distance is 5.9180Å 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 104.710 C1 N5 C4 106.545
C1 C6 O7 125.204 C1 C6 O8 113.101
C2 C1 N5 103.945 C2 C1 C6 112.115
C2 C3 C4 104.355 C3 C4 N5 102.596
N5 C1 C6 115.215 O7 C6 O8 121.584
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 109.952 C1 C2 H11 110.837
C1 N5 H16 113.159 C2 C1 H9 111.480
C2 C3 H12 110.261 C2 C3 H13 112.455
C3 C2 H10 110.877 C3 C2 H11 112.874
C3 C4 H14 113.076 C3 C4 H15 110.377
C4 C3 H12 109.783 C4 C3 H13 112.205
C4 N5 H16 113.624 N5 C1 H9 110.312
N5 C4 H14 110.782 N5 C4 H15 112.353
C6 C1 H9 103.970 C6 O8 H17 108.413
H10 C2 H11 107.599 H12 C3 H13 107.773
H14 C4 H15 107.702

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