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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
MP2/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7613 |
-0.5511 |
0.0036 |
|
0.7613 |
-0.5510 |
-0.0102 |
| O2 |
2.0410 |
-0.3605 |
-0.3605 |
|
2.0381 |
-0.3551 |
-0.3819 |
| O3 |
0.3593 |
-1.5567 |
0.5465 |
|
0.3637 |
-1.5641 |
0.5218 |
| C4 |
-0.0774 |
0.6761 |
-0.3164 |
|
-0.0800 |
0.6804 |
-0.3062 |
| C5 |
-1.4966 |
0.4598 |
0.1910 |
|
-1.4950 |
0.4568 |
0.2094 |
| O6 |
-2.0922 |
-0.6733 |
-0.3856 |
|
-2.0952 |
-0.6682 |
-0.3781 |
| N7 |
0.4625 |
1.9116 |
0.2294 |
|
0.4642 |
1.9083 |
0.2524 |
| H8 |
2.5108 |
-1.1692 |
-0.1177 |
|
2.5098 |
-1.1670 |
-0.1543 |
| H9 |
-0.1128 |
0.7644 |
-1.4070 |
|
-0.1241 |
0.7840 |
-1.3952 |
| H10 |
-1.4750 |
0.4041 |
1.2879 |
|
-1.4646 |
0.3857 |
1.3053 |
| H11 |
-2.0890 |
1.3309 |
-0.0898 |
|
-2.0897 |
1.3317 |
-0.0543 |
| H12 |
-1.6182 |
-1.4240 |
-0.0174 |
|
-1.6182 |
-1.4239 |
-0.0243 |
| H13 |
1.3740 |
2.1019 |
-0.1663 |
|
1.3725 |
2.1043 |
-0.1479 |
| H14 |
0.5843 |
1.8270 |
1.2315 |
|
0.5941 |
1.8096 |
1.2522 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3441 |
1.2115 |
1.5205 |
2.4809 |
2.8825 |
2.4910 |
1.8594 |
2.1176 |
2.7501 |
3.4168 |
2.5347 |
2.7281 |
2.6822 |
| O2 |
1.3441 |
| 2.2543 |
2.3588 |
3.6731 |
4.1451 |
2.8288 |
0.9662 |
2.6456 |
3.9578 |
4.4711 |
3.8261 |
2.5586 |
3.0727 |
| O3 |
1.2115 |
2.2543 |
| 2.4332 |
2.7635 |
2.7675 |
3.4843 |
2.2848 |
3.0703 |
2.7854 |
3.8389 |
2.0606 |
3.8630 |
3.4596 |
| C4 |
1.5205 |
2.3588 |
2.4332 |
|
1.5226 |
2.4260 |
1.4546 |
3.1848 |
1.0948 |
2.1450 |
2.1276 |
2.6219 |
2.0401 |
2.0392 |
| C5 |
2.4809 |
3.6731 |
2.7635 |
1.5226 |
|
1.4040 |
2.4387 |
4.3368 |
2.1357 |
1.0986 |
1.0902 |
1.8992 |
3.3263 |
2.6985 |
| O6 |
2.8825 |
4.1451 |
2.7675 |
2.4260 |
1.4040 |
| 3.6860 |
4.6374 |
2.6511 |
2.0839 |
2.0260 |
0.9611 |
4.4457 |
4.0038 |
| N7 |
2.4910 |
2.8288 |
3.4843 |
1.4546 |
2.4387 |
3.6860 |
| 3.7158 |
2.0796 |
2.6734 |
2.6361 |
3.9391 |
1.0117 |
1.0130 |
| H8 |
1.8594 |
0.9662 |
2.2848 |
3.1848 |
4.3368 |
4.6374 |
3.7158 |
| 3.5048 |
4.5097 |
5.2353 |
4.1381 |
3.4633 |
3.8090 |
| H9 |
2.1176 |
2.6456 |
3.0703 |
1.0948 |
2.1357 |
2.6511 |
2.0796 |
3.5048 |
| 3.0411 |
2.4416 |
2.9978 |
2.3535 |
2.9286 |
| H10 |
2.7501 |
3.9578 |
2.7854 |
2.1450 |
1.0986 |
2.0839 |
2.6734 |
4.5097 |
3.0411 |
| 1.7703 |
2.2508 |
3.6213 |
2.5037 |
| H11 |
3.4168 |
4.4711 |
3.8389 |
2.1276 |
1.0902 |
2.0260 |
2.6361 |
5.2353 |
2.4416 |
1.7703 |
| 2.7958 |
3.5485 |
3.0229 |
| H12 |
2.5347 |
3.8261 |
2.0606 |
2.6219 |
1.8992 |
0.9611 |
3.9391 |
4.1381 |
2.9978 |
2.2508 |
2.7958 |
| 4.6268 |
4.1207 |
| H13 |
2.7281 |
2.5586 |
3.8630 |
2.0401 |
3.3263 |
4.4457 |
1.0117 |
3.4633 |
2.3535 |
3.6213 |
3.5485 |
4.6268 |
| 1.6288 |
| H14 |
2.6822 |
3.0727 |
3.4596 |
2.0392 |
2.6985 |
4.0038 |
1.0130 |
3.8090 |
2.9286 |
2.5037 |
3.0229 |
4.1207 |
1.6288 |
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Maximum atom distance is 5.2353Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
109.230 |
|
C1 |
C4 |
N7 |
113.696 |
|
O2 |
C1 |
O3 |
123.715 |
|
O2 |
C1 |
C4 |
110.717 |
|
O3 |
C1 |
C4 |
125.536 |
|
C4 |
C5 |
O6 |
111.918 |
|
C5 |
C4 |
N7 |
109.974 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
106.034 |
|
C1 |
C4 |
H9 |
107.011 |
|
C4 |
C5 |
H10 |
108.761 |
|
C4 |
C5 |
H11 |
107.887 |
|
C4 |
N7 |
H13 |
110.329 |
|
C4 |
N7 |
H14 |
110.172 |
|
C5 |
C4 |
H9 |
108.256 |
|
C5 |
O6 |
H12 |
105.297 |
|
O6 |
C5 |
H10 |
112.176 |
|
O6 |
C5 |
H11 |
107.975 |
|
N7 |
C4 |
H9 |
108.499 |
|
H10 |
C5 |
H11 |
107.958 |
|
H13 |
N7 |
H14 |
107.111 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.