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	hartrees
Energy at 0K	-398.096564
Energy at 298.15K	-398.106663
HF Energy	-396.765069
Nuclear repulsion energy	326.931257

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3834	3621	72.16
2	A	3782	3573	88.71
3	A	3648	3445	8.38
4	A	3549	3352	3.42
5	A	3184	3007	14.60
6	A	3122	2949	7.66
7	A	3060	2890	37.40
8	A	1818	1717	199.32
9	A	1678	1585	33.81
10	A	1529	1444	2.98
11	A	1456	1375	38.69
12	A	1422	1343	15.76
13	A	1413	1334	60.90
14	A	1394	1317	4.88
15	A	1334	1260	12.09
16	A	1259	1189	9.94
17	A	1206	1139	1.91
18	A	1180	1114	187.36
19	A	1164	1099	41.97
20	A	1122	1060	94.84
21	A	1051	992	43.70
22	A	1013	957	1.76
23	A	914	864	174.99
24	A	829	783	18.00
25	A	753	711	25.90
26	A	642	606	90.83
27	A	588	555	6.99
28	A	561	530	184.12
29	A	522	493	17.79
30	A	447	422	6.68
31	A	301	284	7.33
32	A	290	274	21.03
33	A	270	255	20.64
34	A	223	211	3.23
35	A	172	163	2.94
36	A	35	33	0.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.761	-0.551	0.004
O2	2.041	-0.361	-0.360
O3	0.359	-1.557	0.547
C4	-0.077	0.676	-0.316
C5	-1.497	0.460	0.191
O6	-2.092	-0.673	-0.386
N7	0.462	1.912	0.229
H8	2.511	-1.169	-0.118
H9	-0.113	0.764	-1.407
H10	-1.475	0.404	1.288
H11	-2.089	1.331	-0.090
H12	-1.618	-1.424	-0.017
H13	1.374	2.102	-0.166
H14	0.584	1.827	1.231

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3441	1.2115	1.5205	2.4809	2.8825	2.4910	1.8594	2.1176	2.7501	3.4168	2.5347	2.7281	2.6822
O2	1.3441		2.2543	2.3588	3.6731	4.1451	2.8288	0.9662	2.6456	3.9578	4.4711	3.8261	2.5586	3.0727
O3	1.2115	2.2543		2.4332	2.7635	2.7675	3.4843	2.2848	3.0703	2.7854	3.8389	2.0606	3.8630	3.4596
C4	1.5205	2.3588	2.4332		1.5226	2.4260	1.4546	3.1848	1.0948	2.1450	2.1276	2.6219	2.0401	2.0392
C5	2.4809	3.6731	2.7635	1.5226		1.4040	2.4387	4.3368	2.1357	1.0986	1.0902	1.8992	3.3263	2.6985
O6	2.8825	4.1451	2.7675	2.4260	1.4040		3.6860	4.6374	2.6511	2.0839	2.0260	0.9611	4.4457	4.0038
N7	2.4910	2.8288	3.4843	1.4546	2.4387	3.6860		3.7158	2.0796	2.6734	2.6361	3.9391	1.0117	1.0130
H8	1.8594	0.9662	2.2848	3.1848	4.3368	4.6374	3.7158		3.5048	4.5097	5.2353	4.1381	3.4633	3.8090
H9	2.1176	2.6456	3.0703	1.0948	2.1357	2.6511	2.0796	3.5048		3.0411	2.4416	2.9978	2.3535	2.9286
H10	2.7501	3.9578	2.7854	2.1450	1.0986	2.0839	2.6734	4.5097	3.0411		1.7703	2.2508	3.6213	2.5037
H11	3.4168	4.4711	3.8389	2.1276	1.0902	2.0260	2.6361	5.2353	2.4416	1.7703		2.7958	3.5485	3.0229
H12	2.5347	3.8261	2.0606	2.6219	1.8992	0.9611	3.9391	4.1381	2.9978	2.2508	2.7958		4.6268	4.1207
H13	2.7281	2.5586	3.8630	2.0401	3.3263	4.4457	1.0117	3.4633	2.3535	3.6213	3.5485	4.6268		1.6288
H14	2.6822	3.0727	3.4596	2.0392	2.6985	4.0038	1.0130	3.8090	2.9286	2.5037	3.0229	4.1207	1.6288

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	106.034	C1	C4	C5	109.230
C1	C4	N7	113.696	C1	C4	H9	107.011
O2	C1	O3	123.715	O2	C1	C4	110.717
O3	C1	C4	125.536	C4	C5	O6	111.918
C4	C5	H10	108.761	C4	C5	H11	107.887
C4	N7	H13	110.329	C4	N7	H14	110.172
C5	C4	N7	109.974	C5	C4	H9	108.256
C5	O6	H12	105.297	O6	C5	H10	112.176
O6	C5	H11	107.975	N7	C4	H9	108.499
H10	C5	H11	107.958	H13	N7	H14	107.111

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)