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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

B3LYP/STO-3G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0474 0.1423 0.8195   0.0550 0.1129 0.8236
C2 0.9336 1.2700 0.3493   -0.9615 1.2309 0.4088
C3 2.0463 0.5274 -0.4746   -2.0657 0.4901 -0.4280
C4 1.5376 -0.9426 -0.5878   -1.5205 -0.9606 -0.6030
N5 0.7512 -1.1035 0.6689   -0.7128 -1.1473 0.6365
C6 -1.3984 0.1824 -0.0036   1.3930 0.2195 -0.0147
O7 -1.9678 1.2029 -0.4302   1.9296 1.2700 -0.4099
O8 -1.9035 -1.1109 -0.1507   1.9296 -1.0535 -0.2169
H9 -0.3453 0.2774 1.8797   0.3640 0.2162 1.8842
H10 1.3680 1.7805 1.2201   -1.3969 1.6968 1.3037
H11 0.3946 2.0216 -0.2468   -0.4506 2.0182 -0.1654
H12 3.0003 0.5518 0.0711   -3.0124 0.4688 0.1305
H13 2.2103 0.9835 -1.4616   -2.2553 0.9782 -1.3950
H14 2.3553 -1.6829 -0.6364   -2.3191 -1.7201 -0.6688
H15 0.9226 -1.0596 -1.5074   -0.9154 -1.0268 -1.5342
H16 0.1547 -1.9612 0.6744   -0.0942 -1.9884 0.6021
H17 -2.7789 -0.9994 -0.6448   2.7949 -0.9005 -0.7177
Atom - Atom Distances (Å)
  C1 C2 C3 C4 N5 C6 O7 O8 H9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.5669 2.4912 2.3812 1.4874 1.5825 2.5247 2.4407 1.1095 2.2017 2.2055 3.1648 3.3179 3.3502 2.7928 2.1182 3.3029
C2 1.5669 1.5711 2.4777 2.4019 2.5972 3.0050 3.7374 2.2278 1.0989 1.1003 2.2055 2.2341 3.4224 2.9790 3.3397 4.4634
C3 2.4912 1.5711 1.5596 2.3758 3.4938 4.0708 4.2883 3.3652 2.2141 2.2389 1.0993 1.0997 2.2376 2.2018 3.3303 5.0639
C4 2.3812 2.4777 1.5596 1.4913 3.1980 4.1129 3.4729 3.3351 3.2730 3.1952 2.1925 2.2195 1.1040 1.1125 2.1315 4.3173
N5 1.4874 2.4019 2.3758 1.4913 2.5935 3.7310 2.7783 2.1390 3.0003 3.2760 2.8559 3.3202 2.1477 2.1835 1.0447 3.7681
C6 1.5825 2.5972 3.4938 3.1980 2.5935 1.2440 1.3962 2.1598 3.4211 2.5801 4.4148 3.9737 4.2390 3.0316 2.7325 1.9271
O7 2.5247 3.0050 4.0708 4.1129 3.7310 1.2440 2.3315 2.9706 3.7662 2.5070 5.0356 4.3092 5.2019 3.8254 3.9670 2.3568
O8 2.4407 3.7374 4.2883 3.4729 2.7783 1.3962 2.3315 2.9117 4.5763 3.8863 5.1828 4.7988 4.3243 3.1353 2.3749 1.0114
H9 1.1095 2.2278 3.3652 3.3351 2.1390 2.1598 2.9706 2.9117 2.3728 2.8481 3.8131 4.2655 4.1793 3.8559 2.5911 3.7317
H10 2.2017 1.0989 2.2141 3.2730 3.0003 3.4211 3.7662 4.5763 2.3728 1.7769 2.3440 2.9217 4.0517 3.9628 3.9712 5.3295
H11 2.2055 1.1003 2.2389 3.1952 3.2760 2.5801 2.5070 3.8863 2.8481 1.7769 3.0085 2.4187 4.2094 3.3707 4.0950 4.3996
H12 3.1648 2.2055 1.0993 2.1925 2.8559 4.4148 5.0356 5.1828 3.8131 2.3440 3.0085 1.7776 2.4312 3.0668 3.8440 6.0265
H13 3.3179 2.2341 1.0997 2.2195 3.3202 3.9737 4.3092 4.7988 4.2655 2.9217 2.4187 1.7776 2.7950 2.4155 4.1785 5.4307
H14 3.3502 3.4224 2.2376 1.1040 2.1477 4.2390 5.2019 4.3243 4.1793 4.0517 4.2094 2.4312 2.7950 1.7888 2.5764 5.1795
H15 2.7928 2.9790 2.2018 1.1125 2.1835 3.0316 3.8254 3.1353 3.8559 3.9628 3.3707 3.0668 2.4155 1.7888 2.4825 3.8012
H16 2.1182 3.3397 3.3303 2.1315 1.0447 2.7325 3.9670 2.3749 2.5911 3.9712 4.0950 3.8440 4.1785 2.5764 2.4825 3.3574
H17 3.3029 4.4634 5.0639 4.3173 3.7681 1.9271 2.3568 1.0114 3.7317 5.3295 4.3996 6.0265 5.4307 5.1795 3.8012 3.3574
Maximum atom distance is 6.0265Å 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 105.102 C1 N5 C4 106.145
C1 C6 O7 126.147 C1 C6 O8 109.889
C2 C1 N5 103.668 C2 C1 C6 111.112
C2 C3 C4 104.636 C3 C4 N5 102.269
N5 C1 C6 115.271 O7 C6 O8 123.928
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 110.121 C1 C2 H11 110.333
C1 N5 H16 112.370 C2 C1 H9 111.546
C2 C3 H12 110.108 C2 C3 H13 112.349
C3 C2 H10 110.805 C3 C2 H11 112.691
C3 C4 H14 113.185 C3 C4 H15 109.842
C4 C3 H12 109.880 C4 C3 H13 111.990
C4 N5 H16 113.213 N5 C1 H9 110.051
N5 C4 H14 110.808 N5 C4 H15 113.184
C6 C1 H9 105.348 C6 O8 H17 105.219
H10 C2 H11 107.794 H12 C3 H13 107.869
H14 C4 H15 107.614

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