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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
MP2=FULL/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7339 |
-0.5830 |
0.0100 |
|
-0.7334 |
0.5832 |
0.0230 |
| O2 |
2.0560 |
-0.4409 |
-0.3475 |
|
-2.0584 |
0.4463 |
-0.3260 |
| O3 |
0.2674 |
-1.5971 |
0.5438 |
|
-0.2623 |
1.5902 |
0.5660 |
| C4 |
-0.0501 |
0.6915 |
-0.3187 |
|
0.0472 |
-0.6874 |
-0.3278 |
| C5 |
-1.4868 |
0.5262 |
0.1948 |
|
1.4880 |
-0.5294 |
0.1766 |
| O6 |
-2.1348 |
-0.6266 |
-0.3888 |
|
2.1321 |
0.6304 |
-0.3974 |
| N7 |
0.5575 |
1.9293 |
0.2211 |
|
-0.5569 |
-1.9317 |
0.2010 |
| H8 |
2.5700 |
-1.2587 |
-0.1312 |
|
-2.5702 |
1.2615 |
-0.0954 |
| H9 |
-0.0849 |
0.7736 |
-1.4103 |
|
0.0735 |
-0.7558 |
-1.4206 |
| H10 |
-1.4501 |
0.4854 |
1.2959 |
|
1.4598 |
-0.5025 |
1.2784 |
| H11 |
-2.0439 |
1.4202 |
-0.0888 |
|
2.0423 |
-1.4200 |
-0.1225 |
| H12 |
-1.7079 |
-1.4361 |
-0.0260 |
|
1.7085 |
1.4355 |
-0.0211 |
| H13 |
1.4662 |
2.1246 |
-0.2027 |
|
-1.4690 |
-2.1211 |
-0.2181 |
| H14 |
0.6578 |
1.8940 |
1.2387 |
|
-0.6494 |
-1.9091 |
1.2198 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3769 |
1.2373 |
1.5319 |
2.4892 |
2.8966 |
2.5273 |
1.9616 |
2.1279 |
2.7505 |
3.4261 |
2.5868 |
2.8129 |
2.7660 |
| O2 |
1.3769 |
| 2.3087 |
2.3914 |
3.7123 |
4.1951 |
2.8613 |
0.9898 |
2.6810 |
3.9814 |
4.5099 |
3.9065 |
2.6364 |
3.1500 |
| O3 |
1.2373 |
2.3087 |
| 2.4662 |
2.7762 |
2.7536 |
3.5530 |
2.4232 |
3.0924 |
2.8022 |
3.8531 |
2.0622 |
3.9806 |
3.5809 |
| C4 |
1.5319 |
2.3914 |
2.4662 |
|
1.5347 |
2.4675 |
1.4808 |
3.2715 |
1.0953 |
2.1470 |
2.1352 |
2.7131 |
2.0896 |
2.0911 |
| C5 |
2.4892 |
3.7123 |
2.7762 |
1.5347 |
|
1.4455 |
2.4796 |
4.4441 |
2.1455 |
1.1025 |
1.0909 |
1.9871 |
3.3813 |
2.7496 |
| O6 |
2.8966 |
4.1951 |
2.7536 |
2.4675 |
1.4455 |
| 3.7621 |
4.7541 |
2.6845 |
2.1316 |
2.0707 |
0.9845 |
4.5356 |
4.0989 |
| N7 |
2.5273 |
2.8613 |
3.5530 |
1.4808 |
2.4796 |
3.7621 |
| 3.7865 |
2.0999 |
2.6964 |
2.6687 |
4.0644 |
1.0216 |
1.0232 |
| H8 |
1.9616 |
0.9898 |
2.4232 |
3.2715 |
4.4441 |
4.7541 |
3.7865 |
| 3.5797 |
4.6087 |
5.3353 |
4.2829 |
3.5594 |
3.9335 |
| H9 |
2.1279 |
2.6810 |
3.0924 |
1.0953 |
2.1455 |
2.6845 |
2.0999 |
3.5797 |
| 3.0448 |
2.4499 |
3.0714 |
2.3852 |
2.9706 |
| H10 |
2.7505 |
3.9814 |
2.8022 |
2.1470 |
1.1025 |
2.1316 |
2.6964 |
4.6087 |
3.0448 |
| 1.7731 |
2.3466 |
3.6658 |
2.5359 |
| H11 |
3.4261 |
4.5099 |
3.8531 |
2.1352 |
1.0909 |
2.0707 |
2.6687 |
5.3353 |
2.4499 |
1.7731 |
| 2.8767 |
3.5819 |
3.0473 |
| H12 |
2.5868 |
3.9065 |
2.0622 |
2.7131 |
1.9871 |
0.9845 |
4.0644 |
4.2829 |
3.0714 |
2.3466 |
2.8767 |
| 4.7734 |
4.2762 |
| H13 |
2.8129 |
2.6364 |
3.9806 |
2.0896 |
3.3813 |
4.5356 |
1.0216 |
3.5594 |
2.3852 |
3.6658 |
3.5819 |
4.7734 |
| 1.6686 |
| H14 |
2.7660 |
3.1500 |
3.5809 |
2.0911 |
2.7496 |
4.0989 |
1.0232 |
3.9335 |
2.9706 |
2.5359 |
3.0473 |
4.2762 |
1.6686 |
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Maximum atom distance is 5.3353Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
108.525 |
|
C1 |
C4 |
N7 |
114.033 |
|
O2 |
C1 |
O3 |
123.957 |
|
O2 |
C1 |
C4 |
110.476 |
|
O3 |
C1 |
C4 |
125.554 |
|
C4 |
C5 |
O6 |
111.745 |
|
C5 |
C4 |
N7 |
110.620 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
110.893 |
|
C1 |
C4 |
H9 |
107.008 |
|
C4 |
C5 |
H10 |
107.877 |
|
C4 |
C5 |
H11 |
107.626 |
|
C4 |
N7 |
H13 |
111.935 |
|
C4 |
N7 |
H14 |
111.957 |
|
C5 |
C4 |
H9 |
108.168 |
|
C5 |
O6 |
H12 |
108.217 |
|
O6 |
C5 |
H10 |
112.872 |
|
O6 |
C5 |
H11 |
108.646 |
|
N7 |
C4 |
H9 |
108.277 |
|
H10 |
C5 |
H11 |
107.878 |
|
H13 |
N7 |
H14 |
109.385 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.