|
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
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.
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.