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	hartrees
Energy at 0K	-397.335574
Energy at 298.15K	-397.345226
HF Energy	-396.604990
Nuclear repulsion energy	316.564385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3657	3522	8.21
2	A	3651	3516	20.56
3	A	3605	3472	50.13
4	A	3525	3395	3.94
5	A	3183	3065	18.43
6	A	3115	3000	11.88
7	A	3047	2935	47.45
8	A	1716	1652	46.57
9	A	1644	1583	163.14
10	A	1532	1475	6.46
11	A	1420	1368	8.18
12	A	1404	1352	4.59
13	A	1387	1336	9.97
14	A	1370	1319	28.41
15	A	1295	1247	17.86
16	A	1249	1203	12.01
17	A	1160	1118	24.13
18	A	1131	1090	16.23
19	A	1091	1051	216.48
20	A	1025	987	79.10
21	A	994	957	52.99
22	A	963	927	71.17
23	A	795	766	47.06
24	A	712	686	190.13
25	A	695	670	96.39
26	A	602	580	156.12
27	A	574	553	25.68
28	A	484	467	177.71
29	A	470	453	109.75
30	A	434	418	30.91
31	A	288	278	39.54
32	A	278	268	23.80
33	A	262	252	1.29
34	A	195	188	0.12
35	A	144	139	6.07
36	A	44	42	1.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.799	-0.560	0.016
O2	2.117	-0.369	-0.380
O3	0.408	-1.606	0.576
C4	-0.080	0.680	-0.309
C5	-1.539	0.469	0.195
O6	-2.194	-0.691	-0.398
N7	0.467	1.962	0.230
H8	2.707	-1.137	-0.193
H9	-0.116	0.762	-1.409
H10	-1.542	0.416	1.303
H11	-2.116	1.354	-0.101
H12	-1.838	-1.540	-0.063
H13	1.357	2.239	-0.193
H14	0.561	1.971	1.251

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3900	1.2491	1.5548	2.5607	3.0243	2.5527	2.0044	2.1481	2.8441	3.4889	2.8137	2.8620	2.8270
O2	1.3900		2.3166	2.4367	3.7954	4.3238	2.9208	0.9858	2.7068	4.1036	4.5791	4.1370	2.7233	3.2497
O3	1.2491	2.3166		2.4997	2.8706	2.9251	3.5847	2.4694	3.1339	2.9015	3.9480	2.3355	4.0343	3.6436
C4	1.5548	2.4367	2.4997		1.5579	2.5212	1.4939	3.3295	1.1034	2.1917	2.1541	2.8423	2.1235	2.1245
C5	2.5607	3.7954	2.8706	1.5579		1.4578	2.5006	4.5563	2.1641	1.1091	1.0969	2.0473	3.4164	2.7904
O6	3.0243	4.3238	2.9251	2.5212	1.4578		3.8092	4.9259	2.7299	2.1315	2.0673	0.9801	4.6084	4.1714
N7	2.5527	2.9208	3.5847	1.4939	2.5006	3.8092		3.8469	2.1130	2.7518	2.6738	4.2021	1.0241	1.0256
H8	2.0044	0.9858	2.4694	3.3295	4.5563	4.9259	3.8469		3.6131	4.7646	5.4288	4.5645	3.6357	4.0433
H9	2.1481	2.7068	3.1339	1.1034	2.1641	2.7299	2.1130	3.6131		3.0830	2.4616	3.1742	2.4145	2.9996
H10	2.8441	4.1036	2.9015	2.1917	1.1091	2.1315	2.7518	4.7646	3.0830		1.7831	2.4043	3.7366	2.6162
H11	3.4889	4.5791	3.9480	2.1541	1.0969	2.0673	2.6738	5.4288	2.4616	1.7831		2.9073	3.5853	3.0627
H12	2.8137	4.1370	2.3355	2.8423	2.0473	0.9801	4.2021	4.5645	3.1742	2.4043	2.9073		4.9502	4.4512
H13	2.8620	2.7233	4.0343	2.1235	3.4164	4.6084	1.0241	3.6357	2.4145	3.7366	3.5853	4.9502		1.6704
H14	2.8270	3.2497	3.6436	2.1245	2.7904	4.1714	1.0256	4.0433	2.9996	2.6162	3.0627	4.4512	1.6704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	113.975	C1	C4	C5	110.709
C1	C4	N7	113.700	C1	C4	H9	106.593
O2	C1	O3	122.663	O2	C1	C4	111.553
O3	C1	C4	125.778	C4	C5	O6	113.406
C4	C5	H10	109.375	C4	C5	H11	107.190
C4	N7	H13	113.678	C4	N7	H14	113.662
C5	C4	N7	110.030	C5	C4	H9	107.593
C5	O6	H12	112.767	O6	C5	H10	111.553
O6	C5	H11	107.193	N7	C4	H9	107.942
H10	C5	H11	107.861	H13	N7	H14	109.161

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: MP2/LANL2DZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: MP2/LANL2DZ

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)