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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
B3PW91/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7771 |
-0.5446 |
-0.0014 |
|
-0.7757 |
-0.5466 |
0.0001 |
| O2 |
2.0605 |
-0.3432 |
-0.3529 |
|
-2.0567 |
-0.3535 |
0.3648 |
| O3 |
0.3958 |
-1.5633 |
0.5362 |
|
-0.3963 |
-1.5567 |
-0.5548 |
| C4 |
-0.0884 |
0.6779 |
-0.3108 |
|
0.0893 |
0.6737 |
0.3195 |
| C5 |
-1.5162 |
0.4449 |
0.1897 |
|
1.5135 |
0.4515 |
-0.1957 |
| O6 |
-2.1051 |
-0.6960 |
-0.3790 |
|
2.1099 |
-0.6957 |
0.3520 |
| N7 |
0.4398 |
1.9247 |
0.2257 |
|
-0.4465 |
1.9265 |
-0.1951 |
| H8 |
2.5518 |
-1.1470 |
-0.1139 |
|
-2.5479 |
-1.1552 |
0.1186 |
| H9 |
-0.1268 |
0.7689 |
-1.4040 |
|
0.1364 |
0.7494 |
1.4136 |
| H10 |
-1.5054 |
0.3946 |
1.2911 |
|
1.4938 |
0.4166 |
-1.2977 |
| H11 |
-2.1178 |
1.3114 |
-0.0970 |
|
2.1153 |
1.3155 |
0.0982 |
| H12 |
-1.6327 |
-1.4531 |
-0.0045 |
|
1.6363 |
-1.4487 |
-0.0292 |
| H13 |
1.3424 |
2.1441 |
-0.1832 |
|
-1.3462 |
2.1377 |
0.2242 |
| H14 |
0.5658 |
1.8595 |
1.2321 |
|
-0.5806 |
1.8751 |
-1.2012 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3458 |
1.2133 |
1.5295 |
2.5049 |
2.9108 |
2.5026 |
1.8776 |
2.1236 |
2.7861 |
3.4402 |
2.5753 |
2.7535 |
2.7104 |
| O2 |
1.3458 |
| 2.2473 |
2.3796 |
3.7025 |
4.1806 |
2.8469 |
0.9719 |
2.6694 |
3.9954 |
4.5013 |
3.8720 |
2.5944 |
3.0981 |
| O3 |
1.2133 |
2.2473 |
| 2.4444 |
2.7944 |
2.8008 |
3.5021 |
2.2900 |
3.0784 |
2.8316 |
3.8709 |
2.1022 |
3.8933 |
3.4970 |
| C4 |
1.5295 |
2.3796 |
2.4444 |
|
1.5308 |
2.4412 |
1.4565 |
3.2156 |
1.0977 |
2.1574 |
2.1367 |
2.6494 |
2.0526 |
2.0505 |
| C5 |
2.5049 |
3.7025 |
2.7944 |
1.5308 |
|
1.4043 |
2.4530 |
4.3789 |
2.1389 |
1.1027 |
1.0932 |
1.9114 |
3.3463 |
2.7244 |
| O6 |
2.9108 |
4.1806 |
2.8008 |
2.4412 |
1.4043 |
| 3.7028 |
4.6863 |
2.6665 |
2.0829 |
2.0272 |
0.9678 |
4.4710 |
4.0324 |
| N7 |
2.5026 |
2.8469 |
3.5021 |
1.4565 |
2.4530 |
3.7028 |
| 3.7432 |
2.0768 |
2.6945 |
2.6499 |
3.9696 |
1.0149 |
1.0163 |
| H8 |
1.8776 |
0.9719 |
2.2900 |
3.2156 |
4.3789 |
4.6863 |
3.7432 |
| 3.5370 |
4.5620 |
5.2773 |
4.1971 |
3.5070 |
3.8465 |
| H9 |
2.1236 |
2.6694 |
3.0784 |
1.0977 |
2.1389 |
2.6665 |
2.0768 |
3.5370 |
| 3.0503 |
2.4427 |
3.0271 |
2.3537 |
2.9357 |
| H10 |
2.7861 |
3.9954 |
2.8316 |
2.1574 |
1.1027 |
2.0829 |
2.6945 |
4.5620 |
3.0503 |
| 1.7727 |
2.2602 |
3.6530 |
2.5376 |
| H11 |
3.4402 |
4.5013 |
3.8709 |
2.1367 |
1.0932 |
2.0272 |
2.6499 |
5.2773 |
2.4427 |
1.7727 |
| 2.8083 |
3.5600 |
3.0445 |
| H12 |
2.5753 |
3.8720 |
2.1022 |
2.6494 |
1.9114 |
0.9678 |
3.9696 |
4.1971 |
3.0271 |
2.2602 |
2.8083 |
| 4.6714 |
4.1636 |
| H13 |
2.7535 |
2.5944 |
3.8933 |
2.0526 |
3.3463 |
4.4710 |
1.0149 |
3.5070 |
2.3537 |
3.6530 |
3.5600 |
4.6714 |
| 1.6392 |
| H14 |
2.7104 |
3.0981 |
3.4970 |
2.0505 |
2.7244 |
4.0324 |
1.0163 |
3.8465 |
2.9357 |
2.5376 |
3.0445 |
4.1636 |
1.6392 |
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Maximum atom distance is 5.2773Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
109.876 |
|
C1 |
C4 |
N7 |
113.860 |
|
O2 |
C1 |
O3 |
122.754 |
|
O2 |
C1 |
C4 |
111.540 |
|
O3 |
C1 |
C4 |
125.656 |
|
C4 |
C5 |
O6 |
112.487 |
|
C5 |
C4 |
N7 |
110.373 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
107.102 |
|
C1 |
C4 |
H9 |
106.707 |
|
C4 |
C5 |
H10 |
108.929 |
|
C4 |
C5 |
H11 |
107.875 |
|
C4 |
N7 |
H13 |
111.044 |
|
C4 |
N7 |
H14 |
110.782 |
|
C5 |
C4 |
H9 |
107.793 |
|
C5 |
O6 |
H12 |
105.906 |
|
O6 |
C5 |
H10 |
111.811 |
|
O6 |
C5 |
H11 |
107.879 |
|
N7 |
C4 |
H9 |
107.977 |
|
H10 |
C5 |
H11 |
107.668 |
|
H13 |
N7 |
H14 |
107.613 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.