return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

CBS-Q


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0537 0.1507 0.7867   0.0606 0.1223 0.7911
C2 0.9230 1.2529 0.3212   -0.9500 1.2155 0.3803
C3 2.0218 0.4937 -0.4648   -2.0399 0.4583 -0.4200
C4 1.4979 -0.9451 -0.5535   -1.4809 -0.9621 -0.5700
N5 0.7138 -1.0710 0.6658   -0.6772 -1.1135 0.6336
C6 -1.3614 0.1741 -0.0047   1.3564 0.2094 -0.0154
O7 -1.9019 1.1450 -0.4146   1.8663 1.2088 -0.3950
O8 -1.8899 -1.0382 -0.1574   1.9134 -0.9821 -0.2207
H9 -0.3608 0.2985 1.8214   0.3779 0.2389 1.8267
H10 1.3439 1.7634 1.1811   -1.3720 1.6822 1.2642
H11 0.4106 1.9943 -0.2794   -0.4649 1.9921 -0.1982
H12 2.9579 0.5107 0.0856   -2.9684 0.4303 0.1425
H13 2.2061 0.9252 -1.4445   -2.2484 0.9215 -1.3802
H14 2.2913 -1.6867 -0.5754   -2.2553 -1.7227 -0.6099
H15 0.8929 -1.0781 -1.4574   -0.8850 -1.0452 -1.4858
H16 0.1456 -1.8908 0.6902   -0.0880 -1.9186 0.6197
H17 -2.7148 -0.9525 -0.6158   2.7295 -0.8579 -0.6859
Atom - Atom Distances (Å)
  C1 C2 C3 C4 N5 C6 O7 O8 H9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.5444 2.4478 2.3248 1.4479 1.5287 2.4182 2.3825 1.0894 2.1701 2.1797 3.1130 3.2688 3.2758 2.7280 2.0535 3.2040
C2 1.5444 1.5497 2.4345 2.3586 2.5472 2.9211 3.6593 2.1930 1.0849 1.0831 2.1788 2.2072 3.3642 2.9322 3.2594 4.3560
C3 2.4478 1.5497 1.5338 2.3318 3.4293 3.9777 4.2122 3.3078 2.1864 2.2095 1.0860 1.0863 2.1998 2.1749 3.2466 4.9548
C4 2.3248 2.4345 1.5338 1.4551 3.1193 3.9934 3.4122 3.2622 3.2200 3.1460 2.1585 2.1894 1.0863 1.0958 2.0665 4.2132
N5 1.4479 2.3586 2.3318 1.4551 2.5113 3.5945 2.7310 2.0895 2.9489 3.2220 2.8061 3.2657 2.0995 2.1307 0.9978 3.6623
C6 1.5287 2.5472 3.4293 3.1193 2.5113 1.1844 1.3313 2.0860 3.3541 2.5550 4.3333 3.9197 4.1390 2.9598 2.6492 1.8640
O7 2.4182 2.9211 3.9777 3.9934 3.5945 1.1844 2.1983 2.8446 3.6693 2.4672 4.9265 4.2408 5.0624 3.7203 3.8249 2.2585
O8 2.3825 3.6593 4.2122 3.4122 2.7310 1.3313 2.1983 2.8356 4.4830 3.8082 5.0950 4.7211 4.2519 3.0718 2.3641 0.9476
H9 1.0894 2.1930 3.3078 3.2622 2.0895 2.0860 2.8446 2.8356 2.3370 2.8079 3.7512 4.2009 4.0890 3.7706 2.5158 3.6120
H10 2.1701 1.0849 2.1864 3.2200 2.9489 3.3541 3.6693 4.4830 2.3370 1.7486 2.3182 2.8879 3.9857 3.9037 3.8769 5.2036
H11 2.1797 1.0831 2.2095 3.1460 3.2220 2.5550 2.4672 3.8082 2.8079 1.7486 2.9703 2.3925 4.1442 3.3256 4.0131 4.3087
H12 3.1130 2.1788 1.0860 2.1585 2.8061 4.3333 4.9265 5.0950 3.7512 2.3182 2.9703 1.7545 2.3896 3.0280 3.7473 5.9002
H13 3.2688 2.2072 1.0863 2.1894 3.2657 3.9197 4.2408 4.7211 4.2009 2.8879 2.3925 1.7545 2.7541 2.3954 4.0906 5.3318
H14 3.2758 3.3642 2.1998 1.0863 2.0995 4.1390 5.0624 4.2519 4.0890 3.9857 4.1442 2.3896 2.7541 1.7618 2.4996 5.0599
H15 2.7280 2.9322 2.1749 1.0958 2.1307 2.9598 3.7203 3.0718 3.7706 3.9037 3.3256 3.0280 2.3954 1.7618 2.4148 3.7067
H16 2.0535 3.2594 3.2466 2.0665 0.9978 2.6492 3.8249 2.3641 2.5158 3.8769 4.0131 3.7473 4.0906 2.4996 2.4148 3.2815
H17 3.2040 4.3560 4.9548 4.2132 3.6623 1.8640 2.2585 0.9476 3.6120 5.2036 4.3087 5.9002 5.3318 5.0599 3.7067 3.2815
Maximum atom distance is 5.9002Å 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 104.577 C1 N5 C4 106.416
C1 C6 O7 125.599 C1 C6 O8 112.646
C2 C1 N5 103.991 C2 C1 C6 111.961
C2 C3 C4 104.283 C3 C4 N5 102.518
N5 C1 C6 115.033 O7 C6 O8 121.709
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 110.011 C1 C2 H11 110.885
C1 N5 H16 112.913 C2 C1 H9 111.576
C2 C3 H12 110.270 C2 C3 H13 112.530
C3 C2 H10 110.940 C3 C2 H11 112.924
C3 C4 H14 113.090 C3 C4 H15 110.497
C4 C3 H12 109.778 C4 C3 H13 112.234
C4 N5 H16 113.487 N5 C1 H9 110.074
N5 C4 H14 110.571 N5 C4 H15 112.529
C6 C1 H9 104.389 C6 O8 H17 108.588
H10 C2 H11 107.518 H12 C3 H13 107.736
H14 C4 H15 107.687

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