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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for HO2CCHNH2CH2OH (Serine)
1A C1
1910171554
InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 INChIKey=MTCFGRXMJLQNBG-UWTATZPHSA-N
M06-2X/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7598 |
-0.5514 |
-0.0062 |
|
-0.7576 |
0.5543 |
0.0062 |
| O2 |
2.0483 |
-0.3672 |
-0.3348 |
|
-2.0492 |
0.3792 |
-0.3156 |
| O3 |
0.3535 |
-1.5609 |
0.5212 |
|
-0.3438 |
1.5555 |
0.5433 |
| C4 |
-0.0812 |
0.6812 |
-0.3197 |
|
0.0763 |
-0.6774 |
-0.3288 |
| C5 |
-1.5022 |
0.4662 |
0.1915 |
|
1.5017 |
-0.4743 |
0.1750 |
| O6 |
-2.0932 |
-0.6755 |
-0.3704 |
|
2.0931 |
0.6722 |
-0.3767 |
| N7 |
0.4710 |
1.9129 |
0.2213 |
|
-0.4768 |
-1.9138 |
0.2004 |
| H8 |
2.5278 |
-1.1746 |
-0.0971 |
|
-2.5238 |
1.1853 |
-0.0643 |
| H9 |
-0.1192 |
0.7675 |
-1.4121 |
|
0.1062 |
-0.7500 |
-1.4225 |
| H10 |
-1.4781 |
0.4173 |
1.2915 |
|
1.4855 |
-0.4392 |
1.2756 |
| H11 |
-2.0953 |
1.3380 |
-0.0928 |
|
2.0894 |
-1.3446 |
-0.1246 |
| H12 |
-1.6305 |
-1.4370 |
-0.0005 |
|
1.6360 |
1.4307 |
0.0061 |
| H13 |
1.3780 |
2.1112 |
-0.1862 |
|
-1.3874 |
-2.1034 |
-0.2031 |
| H14 |
0.5924 |
1.8404 |
1.2267 |
|
-0.5909 |
-1.8535 |
1.2075 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3425 |
1.2092 |
1.5247 |
2.4882 |
2.8787 |
2.4916 |
1.8768 |
2.1186 |
2.7623 |
3.4247 |
2.5490 |
2.7393 |
2.6960 |
| O2 |
1.3425 |
| 2.2427 |
2.3736 |
3.6848 |
4.1530 |
2.8277 |
0.9686 |
2.6732 |
3.9618 |
4.4873 |
3.8457 |
2.5717 |
3.0711 |
| O3 |
1.2092 |
2.2427 |
| 2.4337 |
2.7679 |
2.7505 |
3.4887 |
2.2932 |
3.0631 |
2.8039 |
3.8441 |
2.0552 |
3.8773 |
3.4819 |
| C4 |
1.5247 |
2.3736 |
2.4337 |
|
1.5254 |
2.4272 |
1.4542 |
3.2094 |
1.0965 |
2.1487 |
2.1306 |
2.6437 |
2.0473 |
2.0466 |
| C5 |
2.4882 |
3.6848 |
2.7679 |
1.5254 |
|
1.4030 |
2.4469 |
4.3607 |
2.1390 |
1.1013 |
1.0921 |
1.9171 |
3.3382 |
2.7106 |
| O6 |
2.8787 |
4.1530 |
2.7505 |
2.4272 |
1.4030 |
| 3.6912 |
4.6558 |
2.6578 |
2.0820 |
2.0325 |
0.9648 |
4.4551 |
4.0115 |
| N7 |
2.4916 |
2.8277 |
3.4887 |
1.4542 |
2.4469 |
3.6912 |
| 3.7235 |
2.0805 |
2.6798 |
2.6486 |
3.9607 |
1.0139 |
1.0153 |
| H8 |
1.8768 |
0.9686 |
2.2932 |
3.2094 |
4.3607 |
4.6558 |
3.7235 |
| 3.5366 |
4.5287 |
5.2617 |
4.1676 |
3.4822 |
3.8194 |
| H9 |
2.1186 |
2.6732 |
3.0631 |
1.0965 |
2.1390 |
2.6578 |
2.0805 |
3.5366 |
| 3.0461 |
2.4436 |
3.0226 |
2.3558 |
2.9361 |
| H10 |
2.7623 |
3.9618 |
2.8039 |
2.1487 |
1.1013 |
2.0820 |
2.6798 |
4.5287 |
3.0461 |
| 1.7734 |
2.2652 |
3.6345 |
2.5132 |
| H11 |
3.4247 |
4.4873 |
3.8441 |
2.1306 |
1.0921 |
2.0325 |
2.6486 |
5.2617 |
2.4436 |
1.7734 |
| 2.8152 |
3.5595 |
3.0360 |
| H12 |
2.5490 |
3.8457 |
2.0552 |
2.6437 |
1.9171 |
0.9648 |
3.9607 |
4.1676 |
3.0226 |
2.2652 |
2.8152 |
| 4.6556 |
4.1459 |
| H13 |
2.7393 |
2.5717 |
3.8773 |
2.0473 |
3.3382 |
4.4551 |
1.0139 |
3.4822 |
2.3558 |
3.6345 |
3.5595 |
4.6556 |
| 1.6392 |
| H14 |
2.6960 |
3.0711 |
3.4819 |
2.0466 |
2.7106 |
4.0115 |
1.0153 |
3.8194 |
2.9361 |
2.5132 |
3.0360 |
4.1459 |
1.6392 |
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Maximum atom distance is 5.2617Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
109.325 |
|
C1 |
C4 |
N7 |
113.506 |
|
O2 |
C1 |
O3 |
122.938 |
|
O2 |
C1 |
C4 |
111.599 |
|
O3 |
C1 |
C4 |
125.401 |
|
C4 |
C5 |
O6 |
111.893 |
|
C5 |
C4 |
N7 |
110.394 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
107.500 |
|
C1 |
C4 |
H9 |
106.711 |
|
C4 |
C5 |
H10 |
108.697 |
|
C4 |
C5 |
H11 |
107.826 |
|
C4 |
N7 |
H13 |
110.842 |
|
C4 |
N7 |
H14 |
110.686 |
|
C5 |
C4 |
H9 |
108.222 |
|
C5 |
O6 |
H12 |
106.660 |
|
O6 |
C5 |
H10 |
111.910 |
|
O6 |
C5 |
H11 |
108.453 |
|
N7 |
C4 |
H9 |
108.490 |
|
H10 |
C5 |
H11 |
107.902 |
|
H13 |
N7 |
H14 |
107.760 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.