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	hartrees
Energy at 0K	-397.818007
Energy at 298.15K	-397.828185
HF Energy	-396.712323
Nuclear repulsion energy	325.703936

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3805	3571	57.73
2	A	3763	3532	81.36
3	A	3625	3402	3.68
4	A	3531	3314	1.16
5	A	3188	2993	18.54
6	A	3121	2930	9.98
7	A	3065	2876	43.73
8	A	1899	1782	250.00
9	A	1737	1630	40.11
10	A	1569	1473	2.26
11	A	1488	1396	43.29
12	A	1462	1372	41.16
13	A	1448	1359	43.92
14	A	1426	1339	5.66
15	A	1372	1288	9.63
16	A	1286	1207	23.44
17	A	1241	1165	81.57
18	A	1220	1145	159.62
19	A	1184	1112	16.76
20	A	1141	1071	92.04
21	A	1074	1008	45.01
22	A	1033	970	2.00
23	A	944	886	199.01
24	A	841	790	18.42
25	A	763	716	33.47
26	A	649	609	115.57
27	A	597	560	10.03
28	A	561	526	242.05
29	A	530	498	12.28
30	A	453	426	6.90
31	A	313	294	9.45
32	A	303	284	22.87
33	A	275	258	27.01
34	A	228	214	2.21
35	A	177	166	3.09
36	A	39	36	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.777	-0.543	0.004
O2	2.059	-0.344	-0.361
O3	0.398	-1.560	0.544
C4	-0.089	0.673	-0.311
C5	-1.513	0.448	0.194
O6	-2.109	-0.692	-0.385
N7	0.443	1.922	0.226
H8	2.554	-1.147	-0.125
H9	-0.128	0.759	-1.404
H10	-1.501	0.393	1.294
H11	-2.109	1.318	-0.090
H12	-1.653	-1.461	-0.014
H13	1.347	2.134	-0.184
H14	0.571	1.852	1.232

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3473	1.2122	1.5261	2.5029	2.9162	2.4977	1.8812	2.1204	2.7802	3.4357	2.5978	2.7436	2.7001
O2	1.3473		2.2487	2.3769	3.7005	4.1827	2.8440	0.9727	2.6620	3.9937	4.4952	3.8919	2.5836	3.0938
O3	1.2122	2.2487		2.4403	2.7939	2.8111	3.4965	2.2953	3.0740	2.8248	3.8691	2.1277	3.8826	3.4849
C4	1.5261	2.3769	2.4403		1.5278	2.4396	1.4593	3.2147	1.0969	2.1556	2.1320	2.6629	2.0524	2.0511
C5	2.5029	3.7005	2.7939	1.5278		1.4109	2.4492	4.3806	2.1375	1.1012	1.0923	1.9258	3.3418	2.7193
O6	2.9162	4.1827	2.8111	2.4396	1.4109		3.7039	4.6928	2.6591	2.0896	2.0319	0.9685	4.4693	4.0341
N7	2.4977	2.8440	3.4965	1.4593	2.4492	3.7039		3.7417	2.0813	2.6935	2.6411	3.9870	1.0156	1.0171
H8	1.8812	0.9727	2.2953	3.2147	4.3806	4.6928	3.7417		3.5301	4.5637	5.2749	4.2203	3.4963	3.8432
H9	2.1204	2.6620	3.0740	1.0969	2.1375	2.6591	2.0813	3.5301		3.0489	2.4420	3.0315	2.3564	2.9379
H10	2.7802	3.9937	2.8248	2.1556	1.1012	2.0896	2.6935	4.5637	3.0489		1.7724	2.2742	3.6505	2.5349
H11	3.4357	4.4952	3.8691	2.1320	1.0923	2.0319	2.6411	5.2749	2.4420	1.7724		2.8179	3.5526	3.0360
H12	2.5978	3.8919	2.1277	2.6629	1.9258	0.9685	3.9870	4.2203	3.0315	2.2742	2.8179		4.6858	4.1809
H13	2.7436	2.5836	3.8826	2.0524	3.3418	4.4693	1.0156	3.4963	2.3564	3.6505	3.5526	4.6858		1.6396
H14	2.7001	3.0938	3.4849	2.0511	2.7193	4.0341	1.0171	3.8432	2.9379	2.5349	3.0360	4.1809	1.6396

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.256	C1	C4	C5	110.084
C1	C4	N7	113.550	C1	C4	H9	106.736
O2	C1	O3	122.852	O2	C1	C4	111.472
O3	C1	C4	125.648	C4	C5	O6	112.169
C4	C5	H10	109.077	C4	C5	H11	107.768
C4	N7	H13	110.773	C4	N7	H14	110.565
C5	C4	N7	110.135	C5	C4	H9	107.930
C5	O6	H12	106.588	O6	C5	H10	111.983
O6	C5	H11	107.855	N7	C4	H9	108.185
H10	C5	H11	107.801	H13	N7	H14	107.527

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)