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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
B3LYP/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7269 |
-0.5796 |
0.0055 |
|
0.7271 |
0.5795 |
-0.0039 |
| O2 |
2.0445 |
-0.4477 |
-0.3354 |
|
2.0471 |
0.4430 |
0.3251 |
| O3 |
0.2592 |
-1.5853 |
0.5324 |
|
0.2556 |
1.5917 |
-0.5147 |
| C4 |
-0.0510 |
0.6945 |
-0.3218 |
|
-0.0488 |
-0.6984 |
0.3135 |
| C5 |
-1.4836 |
0.5246 |
0.1932 |
|
-1.4852 |
-0.5218 |
-0.1882 |
| O6 |
-2.1176 |
-0.6279 |
-0.3806 |
|
-2.1144 |
0.6237 |
0.4048 |
| N7 |
0.5601 |
1.9221 |
0.2168 |
|
0.5578 |
-1.9194 |
-0.2449 |
| H8 |
2.5540 |
-1.2688 |
-0.1135 |
|
2.5552 |
1.2667 |
0.1094 |
| H9 |
-0.0853 |
0.7761 |
-1.4135 |
|
-0.0746 |
-0.7936 |
1.4044 |
| H10 |
-1.4426 |
0.4872 |
1.2950 |
|
-1.4527 |
-0.4708 |
-1.2897 |
| H11 |
-2.0463 |
1.4153 |
-0.0901 |
|
-2.0460 |
-1.4158 |
0.0884 |
| H12 |
-1.6704 |
-1.4297 |
-0.0157 |
|
-1.6698 |
1.4298 |
0.0464 |
| H13 |
1.4694 |
2.1217 |
-0.2078 |
|
1.4702 |
-2.1245 |
0.1701 |
| H14 |
0.6582 |
1.8937 |
1.2364 |
|
0.6480 |
-1.8784 |
-1.2648 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3673 |
1.2279 |
1.5283 |
2.4781 |
2.8711 |
2.5162 |
1.9563 |
2.1240 |
2.7400 |
3.4175 |
2.5437 |
2.8096 |
2.7636 |
| O2 |
1.3673 |
| 2.2879 |
2.3866 |
3.6976 |
4.1662 |
2.8503 |
0.9916 |
2.6825 |
3.9613 |
4.5017 |
3.8557 |
2.6361 |
3.1424 |
| O3 |
1.2279 |
2.2879 |
| 2.4543 |
2.7576 |
2.7202 |
3.5344 |
2.4048 |
3.0792 |
2.7880 |
3.8349 |
2.0120 |
3.9691 |
3.5719 |
| C4 |
1.5283 |
2.3866 |
2.4543 |
|
1.5318 |
2.4542 |
1.4733 |
3.2687 |
1.0954 |
2.1432 |
2.1341 |
2.6886 |
2.0884 |
2.0902 |
| C5 |
2.4781 |
3.6976 |
2.7576 |
1.5318 |
|
1.4351 |
2.4760 |
4.4286 |
2.1448 |
1.1031 |
1.0910 |
1.9743 |
3.3811 |
2.7478 |
| O6 |
2.8711 |
4.1662 |
2.7202 |
2.4542 |
1.4351 |
| 3.7456 |
4.7230 |
2.6774 |
2.1229 |
2.0650 |
0.9879 |
4.5229 |
4.0840 |
| N7 |
2.5162 |
2.8503 |
3.5344 |
1.4733 |
2.4760 |
3.7456 |
| 3.7772 |
2.0947 |
2.6893 |
2.6729 |
4.0329 |
1.0232 |
1.0247 |
| H8 |
1.9563 |
0.9916 |
2.4048 |
3.2687 |
4.4286 |
4.7230 |
3.7772 |
| 3.5830 |
4.5869 |
5.3261 |
4.2286 |
3.5610 |
3.9265 |
| H9 |
2.1240 |
2.6825 |
3.0792 |
1.0954 |
2.1448 |
2.6774 |
2.0947 |
3.5830 |
| 3.0433 |
2.4506 |
3.0549 |
2.3836 |
2.9705 |
| H10 |
2.7400 |
3.9613 |
2.7880 |
2.1432 |
1.1031 |
2.1229 |
2.6893 |
4.5869 |
3.0433 |
| 1.7732 |
2.3333 |
3.6619 |
2.5289 |
| H11 |
3.4175 |
4.5017 |
3.8349 |
2.1341 |
1.0910 |
2.0650 |
2.6729 |
5.3261 |
2.4506 |
1.7732 |
| 2.8707 |
3.5878 |
3.0501 |
| H12 |
2.5437 |
3.8557 |
2.0120 |
2.6886 |
1.9743 |
0.9879 |
4.0329 |
4.2286 |
3.0549 |
2.3333 |
2.8707 |
| 4.7442 |
4.2468 |
| H13 |
2.8096 |
2.6361 |
3.9691 |
2.0884 |
3.3811 |
4.5229 |
1.0232 |
3.5610 |
2.3836 |
3.6619 |
3.5878 |
4.7442 |
| 1.6720 |
| H14 |
2.7636 |
3.1424 |
3.5719 |
2.0902 |
2.7478 |
4.0840 |
1.0247 |
3.9265 |
2.9705 |
2.5289 |
3.0501 |
4.2468 |
1.6720 |
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Maximum atom distance is 5.3261Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
108.155 |
|
C1 |
C4 |
N7 |
113.908 |
|
O2 |
C1 |
O3 |
123.578 |
|
O2 |
C1 |
C4 |
110.895 |
|
O3 |
C1 |
C4 |
125.506 |
|
C4 |
C5 |
O6 |
111.582 |
|
C5 |
C4 |
N7 |
110.945 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
111.067 |
|
C1 |
C4 |
H9 |
106.946 |
|
C4 |
C5 |
H10 |
107.743 |
|
C4 |
C5 |
H11 |
107.726 |
|
C4 |
N7 |
H13 |
112.301 |
|
C4 |
N7 |
H14 |
112.356 |
|
C5 |
C4 |
H9 |
108.305 |
|
C5 |
O6 |
H12 |
107.703 |
|
O6 |
C5 |
H10 |
112.866 |
|
O6 |
C5 |
H11 |
108.900 |
|
N7 |
C4 |
H9 |
108.376 |
|
H10 |
C5 |
H11 |
107.834 |
|
H13 |
N7 |
H14 |
109.462 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.