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	hartrees
Energy at 0K	-397.291224
Energy at 298.15K	-397.301141
HF Energy	-396.525898
Nuclear repulsion energy	319.587315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3662	3479	6.50
2	A	3636	3455	25.59
3	A	3592	3412	46.64
4	A	3536	3359	2.54
5	A	3187	3028	15.57
6	A	3103	2949	8.58
7	A	3048	2896	41.19
8	A	1748	1661	41.65
9	A	1683	1599	133.39
10	A	1573	1494	2.95
11	A	1438	1366	10.57
12	A	1420	1349	4.00
13	A	1414	1343	18.69
14	A	1394	1325	31.59
15	A	1341	1274	22.96
16	A	1269	1205	9.52
17	A	1191	1131	14.16
18	A	1160	1103	24.65
19	A	1120	1064	216.03
20	A	1046	994	46.73
21	A	1010	960	57.36
22	A	990	940	67.69
23	A	810	769	57.71
24	A	750	712	245.30
25	A	713	678	29.60
26	A	628	597	163.61
27	A	585	556	9.87
28	A	524	498	296.92
29	A	505	480	14.60
30	A	446	423	5.70
31	A	302	287	9.57
32	A	283	269	36.86
33	A	275	261	17.93
34	A	212	202	1.67
35	A	165	157	4.64
36	A	41	39	1.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.781	-0.560	0.013
O2	2.097	-0.379	-0.372
O3	0.375	-1.598	0.567
C4	-0.075	0.678	-0.307
C5	-1.520	0.478	0.194
O6	-2.170	-0.674	-0.397
N7	0.482	1.942	0.228
H8	2.664	-1.157	-0.176
H9	-0.112	0.761	-1.402
H10	-1.514	0.427	1.298
H11	-2.091	1.365	-0.095
H12	-1.799	-1.510	-0.056
H13	1.369	2.207	-0.199
H14	0.579	1.944	1.244

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3831	1.2450	1.5387	2.5313	2.9812	2.5291	1.9844	2.1319	2.8092	3.4591	2.7502	2.8371	2.7974
O2	1.3831		2.3097	2.4162	3.7605	4.2769	2.8906	0.9823	2.6908	4.0593	4.5452	4.0691	2.6924	3.2114
O3	1.2450	2.3097		2.4796	2.8362	2.8739	3.5583	2.4470	3.1116	2.8642	3.9114	2.2631	4.0073	3.6118
C4	1.5387	2.4162	2.4796		1.5431	2.4950	1.4810	3.2992	1.0987	2.1699	2.1407	2.7974	2.1059	2.1058
C5	2.5313	3.7605	2.8362	1.5431		1.4486	2.4807	4.5078	2.1472	1.1045	1.0930	2.0237	3.3903	2.7671
O6	2.9812	4.2769	2.8739	2.4950	1.4486		3.7769	4.8629	2.7025	2.1243	2.0621	0.9764	4.5677	4.1351
N7	2.5291	2.8906	3.5583	1.4810	2.4807	3.7769		3.8113	2.0980	2.7248	2.6571	4.1477	1.0195	1.0213
H8	1.9844	0.9823	2.4470	3.2992	4.5078	4.8629	3.8113		3.5901	4.7049	5.3830	4.4786	3.6046	3.9970
H9	2.1319	2.6908	3.1116	1.0987	2.1472	2.7025	2.0980	3.5901		3.0598	2.4472	3.1331	2.3940	2.9793
H10	2.8092	4.0593	2.8642	2.1699	1.1045	2.1243	2.7248	4.7049	3.0598		1.7750	2.3807	3.7043	2.5851
H11	3.4591	4.5452	3.9114	2.1407	1.0930	2.0621	2.6571	5.3830	2.4472	1.7750		2.8900	3.5632	3.0428
H12	2.7502	4.0691	2.2631	2.7974	2.0237	0.9764	4.1477	4.4786	3.1331	2.3807	2.8900		4.8866	4.3903
H13	2.8371	2.6924	4.0073	2.1059	3.3903	4.5677	1.0195	3.6046	2.3940	3.7043	3.5632	4.8866		1.6666
H14	2.7974	3.2114	3.6118	2.1058	2.7671	4.1351	1.0213	3.9970	2.9793	2.5851	3.0428	4.3903	1.6666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	112.960	C1	C4	C5	110.449
C1	C4	N7	113.751	C1	C4	H9	106.676
O2	C1	O3	122.917	O2	C1	C4	111.466
O3	C1	C4	125.607	C4	C5	O6	112.985
C4	C5	H10	108.957	C4	C5	H11	107.369
C4	N7	H13	113.464	C4	N7	H14	113.331
C5	C4	N7	110.221	C5	C4	H9	107.544
C5	O6	H12	111.649	O6	C5	H10	111.918
O6	C5	H11	107.628	N7	C4	H9	107.921
H10	C5	H11	107.745	H13	N7	H14	109.498

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)