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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

MP3/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0504 0.1494 0.8067   0.0576 0.1210 0.8110
C2 0.9183 1.2530 0.3319   -0.9459 1.2153 0.3898
C3 2.0028 0.4971 -0.4790   -2.0214 0.4613 -0.4347
C4 1.4717 -0.9403 -0.5722   -1.4545 -0.9572 -0.5878
N5 0.7270 -1.0761 0.6811   -0.6895 -1.1192 0.6499
C6 -1.3501 0.1750 -0.0031   1.3449 0.2106 -0.0138
O7 -1.8963 1.1692 -0.4182   1.8594 1.2334 -0.3987
O8 -1.8650 -1.0655 -0.1588   1.8896 -1.0094 -0.2219
H9 -0.3557 0.2992 1.8516   0.3732 0.2404 1.8567
H10 1.3526 1.7653 1.1937   -1.3815 1.6840 1.2754
H11 0.3851 1.9976 -0.2628   -0.4403 1.9950 -0.1837
H12 2.9557 0.5069 0.0570   -2.9668 0.4262 0.1134
H13 2.1675 0.9392 -1.4656   -2.2110 0.9348 -1.4021
H14 2.2694 -1.6874 -0.6264   -2.2333 -1.7226 -0.6595
H15 0.8374 -1.0567 -1.4691   -0.8298 -1.0238 -1.4964
H16 0.1401 -1.9044 0.7027   -0.0810 -1.9319 0.6334
H17 -2.7044 -0.9613 -0.6385   2.7194 -0.8654 -0.7081
Atom - Atom Distances (Å)
  C1 C2 C3 C4 N5 C6 O7 O8 H9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.5433 2.4474 2.3250 1.4567 1.5315 2.4387 2.3877 1.0989 2.1747 2.1792 3.1188 3.2721 3.2878 2.7244 2.0653 3.2196
C2 1.5433 1.5508 2.4360 2.3628 2.5338 2.9141 3.6556 2.2005 1.0926 1.0920 2.1871 2.2114 3.3748 2.9300 3.2729 4.3553
C3 2.4474 1.5508 1.5352 2.3342 3.4018 3.9570 4.1838 3.3217 2.1975 2.2169 1.0934 1.0936 2.2057 2.1801 3.2609 4.9305
C4 2.3250 2.4360 1.5352 1.4641 3.0871 3.9771 3.3646 3.2788 3.2331 3.1476 2.1662 2.1943 1.0943 1.1047 2.0804 4.1767
N5 1.4567 2.3628 2.3342 1.4641 2.5194 3.6237 2.7247 2.1057 2.9543 3.2334 2.8040 3.2779 2.1124 2.1531 1.0154 3.6782
C6 1.5315 2.5338 3.4018 3.0871 2.5194 1.2079 1.3521 2.1081 3.3565 2.5299 4.3190 3.8855 4.1180 2.9071 2.6538 1.8785
O7 2.4387 2.9141 3.9570 3.9771 3.6237 1.2079 2.2499 2.8779 3.6755 2.4321 4.9200 4.2029 5.0554 3.6786 3.8536 2.2892
O8 2.3877 3.6556 4.1838 3.3646 2.7247 1.3521 2.2499 2.8605 4.4940 3.8021 5.0753 4.6892 4.2070 3.0033 2.3380 0.9724
H9 1.0989 2.2005 3.3217 3.2788 2.1057 2.1081 2.8779 2.8605 2.3454 2.8114 3.7722 4.2167 4.1205 3.7801 2.5341 3.6477
H10 2.1747 1.0926 2.1975 3.2331 2.9543 3.3565 3.6755 4.4940 2.3454 1.7640 2.3336 2.9015 4.0093 3.9140 3.8959 5.2203
H11 2.1792 1.0920 2.2169 3.1476 3.2334 2.5299 2.4321 3.8021 2.8114 1.7640 2.9887 2.3966 4.1547 3.3148 4.0271 4.2943
H12 3.1188 2.1871 1.0934 2.1662 2.8040 4.3190 4.9200 5.0753 3.7722 2.3336 2.9887 1.7682 2.3985 3.0432 3.7629 5.8887
H13 3.2721 2.2114 1.0936 2.1943 3.2779 3.8855 4.2029 4.6892 4.2167 2.9015 2.3966 1.7682 2.7593 2.3985 4.1108 5.2945
H14 3.2878 3.3748 2.2057 1.0943 2.1124 4.1180 5.0554 4.2070 4.1205 4.0093 4.1547 2.3985 2.7593 1.7772 2.5195 5.0266
H15 2.7244 2.9300 2.1801 1.1047 2.1531 2.9071 3.6786 3.0033 3.7801 3.9140 3.3148 3.0432 2.3985 1.7772 2.4334 3.6392
H16 2.0653 3.2729 3.2609 2.0804 1.0154 2.6538 3.8536 2.3380 2.5341 3.8959 4.0271 3.7629 4.1108 2.5195 2.4334 3.2832
H17 3.2196 4.3553 4.9305 4.1767 3.6782 1.8785 2.2892 0.9724 3.6477 5.2203 4.2943 5.8887 5.2945 5.0266 3.6392 3.2832
Maximum atom distance is 5.8887Å 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 104.556 C1 N5 C4 105.500
C1 C6 O7 125.390 C1 C6 O8 111.638
C2 C1 N5 103.889 C2 C1 C6 110.984
C2 C3 C4 104.251 C3 C4 N5 102.172
N5 C1 C6 114.917 O7 C6 O8 122.913
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 110.010 C1 C2 H11 110.403
C1 N5 H16 112.085 C2 C1 H9 111.682
C2 C3 H12 110.410 C2 C3 H13 112.339
C3 C2 H10 111.286 C3 C2 H11 112.891
C3 C4 H14 112.958 C3 C4 H15 110.275
C4 C3 H12 109.851 C4 C3 H13 112.078
C4 N5 H16 112.824 N5 C1 H9 110.179
N5 C4 H14 110.483 N5 C4 H15 113.150
C6 C1 H9 105.352 C6 O8 H17 106.688
H10 C2 H11 107.694 H12 C3 H13 107.902
H14 C4 H15 107.843

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