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	hartrees
Energy at 0K	-397.942190
Energy at 298.15K	-397.952300
HF Energy	-396.752412
Nuclear repulsion energy	325.897952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3931	3662	55.20
2	A	3888	3622	86.90
3	A	3712	3458	7.94
4	A	3612	3365	2.53
5	A	3227	3006	16.10
6	A	3162	2946	10.58
7	A	3112	2899	38.27
8	A	1880	1751	294.23
9	A	1718	1601	42.03
10	A	1561	1454	3.71
11	A	1474	1373	21.61
12	A	1458	1358	45.04
13	A	1429	1331	39.65
14	A	1419	1322	9.28
15	A	1355	1262	16.93
16	A	1280	1193	24.12
17	A	1224	1141	50.47
18	A	1203	1120	193.72
19	A	1169	1089	10.07
20	A	1134	1056	100.81
21	A	1066	993	38.74
22	A	1022	952	2.56
23	A	898	836	174.37
24	A	838	781	28.64
25	A	766	713	23.07
26	A	630	587	85.12
27	A	602	561	44.04
28	A	531	495	159.86
29	A	511	476	70.86
30	A	465	433	6.63
31	A	303	282	7.93
32	A	291	271	27.28
33	A	277	258	19.86
34	A	215	200	1.33
35	A	168	156	4.69
36	A	43	40	1.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.792	-0.531	0.020
O2	2.063	-0.339	-0.382
O3	0.420	-1.545	0.570
C4	-0.091	0.670	-0.307
C5	-1.516	0.430	0.187
O6	-2.106	-0.712	-0.395
N7	0.413	1.929	0.229
H8	2.570	-1.128	-0.158
H9	-0.121	0.748	-1.396
H10	-1.514	0.373	1.281
H11	-2.112	1.291	-0.101
H12	-1.668	-1.488	-0.034
H13	1.307	2.172	-0.173
H14	0.522	1.885	1.235

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3466	1.2119	1.5260	2.5056	2.9330	2.4978	1.8844	2.1148	2.7795	3.4307	2.6394	2.7584	2.7184
O2	1.3466		2.2494	2.3791	3.7041	4.1854	2.8698	0.9653	2.6410	4.0080	4.4904	3.9188	2.6298	3.1517
O3	1.2119	2.2494		2.4365	2.7924	2.8301	3.4902	2.3080	3.0686	2.8152	3.8611	2.1745	3.8925	3.4954
C4	1.5260	2.3791	2.4365		1.5270	2.4446	1.4584	3.2153	1.0915	2.1528	2.1246	2.6860	2.0566	2.0570
C5	2.5056	3.7041	2.7924	1.5270		1.4111	2.4427	4.3870	2.1336	1.0950	1.0862	1.9365	3.3364	2.7143
O6	2.9330	4.1854	2.8301	2.4446	1.4111		3.7022	4.7009	2.6596	2.0820	2.0242	0.9616	4.4737	4.0382
N7	2.4978	2.8698	3.4902	1.4584	2.4427	3.7022		3.7616	2.0783	2.6902	2.6252	4.0086	1.0102	1.0120
H8	1.8844	0.9653	2.3080	3.2153	4.3870	4.7009	3.7616		3.5063	4.5834	5.2710	4.2551	3.5336	3.9010
H9	2.1148	2.6410	3.0686	1.0915	2.1336	2.6596	2.0783	3.5063		3.0404	2.4364	3.0407	2.3584	2.9368
H10	2.7795	4.0080	2.8152	2.1528	1.0950	2.0820	2.6902	4.5834	3.0404		1.7634	2.2834	3.6477	2.5366
H11	3.4307	4.4904	3.8611	2.1246	1.0862	2.0242	2.6252	5.2710	2.4364	1.7634		2.8149	3.5317	3.0127
H12	2.6394	3.9188	2.1745	2.6860	1.9365	0.9616	4.0086	4.2551	3.0407	2.2834	2.8149		4.7181	4.2167
H13	2.7584	2.6298	3.8925	2.0566	3.3364	4.4737	1.0102	3.5336	2.3584	3.6477	3.5317	4.7181		1.6367
H14	2.7184	3.1517	3.4954	2.0570	2.7143	4.0382	1.0120	3.9010	2.9368	2.5366	3.0127	4.2167	1.6367

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	108.058	C1	C4	C5	110.308
C1	C4	N7	113.618	C1	C4	H9	106.611
O2	C1	O3	122.997	O2	C1	C4	111.676
O3	C1	C4	125.327	C4	C5	O6	112.558
C4	C5	H10	109.269	C4	C5	H11	107.582
C4	N7	H13	111.542	C4	N7	H14	111.463
C5	C4	N7	109.790	C5	C4	H9	107.978
C5	O6	H12	107.903	O6	C5	H10	111.741
O6	C5	H11	107.593	N7	C4	H9	108.323
H10	C5	H11	107.892	H13	N7	H14	108.063

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: MP3=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)