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	hartrees
Energy at 0K	-397.921622
Energy at 298.15K	-397.931651
HF Energy	-396.749819
Nuclear repulsion energy	325.351376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3850	3616	54.88
2	A	3783	3553	85.83
3	A	3688	3464	10.62
4	A	3575	3358	2.96
5	A	3226	3030	13.32
6	A	3160	2968	7.93
7	A	3106	2917	36.63
8	A	1793	1684	241.34
9	A	1695	1592	41.58
10	A	1547	1453	4.30
11	A	1449	1361	16.81
12	A	1432	1345	32.81
13	A	1405	1319	17.97
14	A	1398	1313	26.97
15	A	1324	1244	27.37
16	A	1264	1187	12.47
17	A	1200	1127	8.22
18	A	1165	1095	192.68
19	A	1155	1085	57.28
20	A	1106	1039	87.95
21	A	1052	988	60.07
22	A	1011	949	3.52
23	A	881	827	170.59
24	A	825	775	29.70
25	A	751	706	19.89
26	A	628	589	97.18
27	A	601	565	25.68
28	A	520	489	152.84
29	A	500	469	75.79
30	A	464	436	5.96
31	A	296	278	18.54
32	A	288	271	31.03
33	A	276	259	4.73
34	A	210	197	0.75
35	A	165	155	5.05
36	A	41	39	1.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.784	-0.539	0.016
O2	2.061	-0.342	-0.384
O3	0.402	-1.557	0.572
C4	-0.085	0.671	-0.307
C5	-1.508	0.440	0.189
O6	-2.110	-0.696	-0.399
N7	0.427	1.924	0.233
H8	2.568	-1.139	-0.157
H9	-0.118	0.756	-1.396
H10	-1.501	0.378	1.283
H11	-2.099	1.307	-0.094
H12	-1.671	-1.478	-0.040
H13	1.323	2.166	-0.170
H14	0.537	1.875	1.240

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3527	1.2215	1.5246	2.4981	2.9273	2.4985	1.8898	2.1177	2.7693	3.4252	2.6291	2.7642	2.7182
O2	1.3527		2.2679	2.3748	3.6983	4.1858	2.8616	0.9709	2.6422	3.9985	4.4847	3.9165	2.6228	3.1426
O3	1.2215	2.2679		2.4446	2.7897	2.8268	3.4980	2.3233	3.0813	2.8058	3.8604	2.1626	3.9065	3.4997
C4	1.5246	2.3748	2.4446		1.5243	2.4443	1.4576	3.2151	1.0926	2.1498	2.1227	2.6844	2.0583	2.0574
C5	2.4981	3.6983	2.7897	1.5243		1.4138	2.4383	4.3843	2.1316	1.0960	1.0869	1.9390	3.3347	2.7104
O6	2.9273	4.1858	2.8268	2.4443	1.4138		3.7008	4.7044	2.6585	2.0865	2.0257	0.9661	4.4749	4.0377
N7	2.4985	2.8616	3.4980	1.4576	2.4383	3.7008		3.7576	2.0779	2.6850	2.6207	4.0063	1.0126	1.0141
H8	1.8898	0.9709	2.3233	3.2151	4.3843	4.7044	3.7576		3.5128	4.5750	5.2694	4.2539	3.5312	3.8936
H9	2.1177	2.6422	3.0813	1.0926	2.1316	2.6585	2.0779	3.5128		3.0391	2.4337	3.0402	2.3598	2.9384
H10	2.7693	3.9985	2.8058	2.1498	1.0960	2.0865	2.6850	4.5750	3.0391		1.7661	2.2858	3.6450	2.5296
H11	3.4252	4.4847	3.8604	2.1227	1.0869	2.0257	2.6207	5.2694	2.4337	1.7661		2.8183	3.5295	3.0094
H12	2.6291	3.9165	2.1626	2.6844	1.9390	0.9661	4.0063	4.2539	3.0402	2.2858	2.8183		4.7182	4.2144
H13	2.7642	2.6228	3.9065	2.0583	3.3347	4.4749	1.0126	3.5312	2.3598	3.6450	3.5295	4.7182		1.6406
H14	2.7182	3.1426	3.4997	2.0574	2.7104	4.0377	1.0141	3.8936	2.9384	2.5296	3.0094	4.2144	1.6406

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.710	C1	C4	C5	110.042
C1	C4	N7	113.797	C1	C4	H9	106.862
O2	C1	O3	123.447	O2	C1	C4	111.112
O3	C1	C4	125.438	C4	C5	O6	112.547
C4	C5	H10	109.167	C4	C5	H11	107.585
C4	N7	H13	111.596	C4	N7	H14	111.425
C5	C4	N7	109.691	C5	C4	H9	107.956
C5	O6	H12	107.631	O6	C5	H10	111.849
O6	C5	H11	107.483	N7	C4	H9	108.285
H10	C5	H11	108.007	H13	N7	H14	108.089

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

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

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)